Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ffbm3kuvnf45at6jgkna0sbfn6, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25107783
25107783
25107788
25107788

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 10.55 -61.84 2 8 0 107 487.984 10 ↓
Hi High (pH 8-9.5) 3.33 8.34 -53.86 1 8 -1 106 486.976 10 ↓
Lo Low (pH 4.5-6) 3.42 10.42 -57.15 2 8 1 101 488.992 10 ↓

Analogs

25107783
25107783
25107788
25107788

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 11.07 -64.82 2 8 0 107 487.984 10 ↓
Hi High (pH 8-9.5) 3.33 8.95 -50.6 1 8 -1 106 486.976 10 ↓
Lo Low (pH 4.5-6) 3.42 10.49 -52.88 2 8 1 101 488.992 10 ↓

Analogs

13127533
13127533
18190418
18190418
20219367
20219367
20219725
20219725
4039871
4039871

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 9.34 -64.67 2 9 0 116 483.565 11 ↓
Hi High (pH 8-9.5) 2.73 7.13 -59.13 1 9 -1 115 482.557 11 ↓
Lo Low (pH 4.5-6) 2.82 9.2 -58.2 2 9 1 110 484.573 11 ↓

Analogs

18190418
18190418
20219367
20219367
20219725
20219725
4039871
4039871

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 9.86 -68.17 2 9 0 116 483.565 11 ↓
Hi High (pH 8-9.5) 2.73 7.73 -54.7 1 9 -1 115 482.557 11 ↓
Lo Low (pH 4.5-6) 2.82 9.27 -52.66 2 9 1 110 484.573 11 ↓

Analogs

9046165
9046165

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 10 -63.42 2 8 0 107 453.539 10 ↓
Hi High (pH 8-9.5) 2.67 7.75 -58.77 1 8 -1 106 452.531 10 ↓
Lo Low (pH 4.5-6) 2.76 9.96 -56.18 2 8 1 101 454.547 10 ↓

Analogs

9046165
9046165

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 10.54 -66.54 2 8 0 107 453.539 10 ↓
Hi High (pH 8-9.5) 2.67 8.34 -54.14 1 8 -1 106 452.531 10 ↓
Lo Low (pH 4.5-6) 2.76 10.02 -50.45 2 8 1 101 454.547 10 ↓

Analogs

41534061
41534061
41534137
41534137
41534141
41534141
41534145
41534145
41534149
41534149

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H-pyr (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 10.01 -78.81 2 6 0 81 395.503 7 ↓
Lo Low (pH 4.5-6) 2.34 9.26 -52.65 3 6 1 78 396.511 7 ↓

Analogs

41534137
41534137
41534141
41534141
41534145
41534145
41534149
41534149
41534153
41534153

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H-pyr (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 9.62 -71.35 2 6 0 81 395.503 7 ↓
Lo Low (pH 4.5-6) 2.34 8.86 -45.74 3 6 1 78 396.511 7 ↓

Analogs

41534069
41534069

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 10.06 -69.94 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.46 9.31 -48.03 3 6 1 78 414.501 7 ↓

Analogs

41534065
41534065

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 9.81 -73.89 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.46 9.04 -46.24 3 6 1 78 414.501 7 ↓

Analogs

41534077
41534077

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 10.07 -75.84 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.48 9.32 -53.36 3 6 1 78 414.501 7 ↓

Analogs

41534073
41534073

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 9.68 -69.7 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.48 8.94 -47.65 3 6 1 78 414.501 7 ↓

Analogs

41534085
41534085

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 10.07 -77.83 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.51 9.32 -55.14 3 6 1 78 414.501 7 ↓

Analogs

41534081
41534081

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 9.7 -69.01 2 6 0 81 413.493 7 ↓
Lo Low (pH 4.5-6) 2.51 8.93 -47.02 3 6 1 78 414.501 7 ↓

Analogs

41534093
41534093

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-2-(3-chlorophenyl)-1-[3-(di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 10.53 -75.65 2 6 0 81 429.948 7 ↓
Lo Low (pH 4.5-6) 3.00 9.76 -52.69 3 6 1 78 430.956 7 ↓

Analogs

41534089
41534089

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-2-(3-chlorophenyl)-1-[3-(di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 10.13 -69.38 2 6 0 81 429.948 7 ↓
Lo Low (pH 4.5-6) 3.00 9.37 -46.99 3 6 1 78 430.956 7 ↓

Analogs

41534101
41534101

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-2-(4-chlorophenyl)-1-[3-(di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 10.53 -77.31 2 6 0 81 429.948 7 ↓
Lo Low (pH 4.5-6) 3.02 9.77 -54.24 3 6 1 78 430.956 7 ↓

Analogs

41534097
41534097

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-2-(4-chlorophenyl)-1-[3-(di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 10.14 -68.73 2 6 0 81 429.948 7 ↓
Lo Low (pH 4.5-6) 3.02 9.38 -46.38 3 6 1 78 430.956 7 ↓

Analogs

41534109
41534109

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2R)-2-(3,4-dichlorophenyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 10.97 -74.68 2 6 0 81 464.393 7 ↓
Lo Low (pH 4.5-6) 3.63 10.22 -54.42 3 6 1 78 465.401 7 ↓

Analogs

41534105
41534105

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2S)-2-(3,4-dichlorophenyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 10.59 -67.2 2 6 0 81 464.393 7 ↓
Lo Low (pH 4.5-6) 3.63 9.84 -47.72 3 6 1 78 465.401 7 ↓

Analogs

41534117
41534117

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-nitrophenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 10.72 -75.13 2 9 0 126 440.5 8 ↓
Lo Low (pH 4.5-6) 2.28 9.98 -57.31 3 9 1 124 441.508 8 ↓

Analogs

41534113
41534113

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-nitrophenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 10.33 -70.73 2 9 0 126 440.5 8 ↓
Lo Low (pH 4.5-6) 2.28 9.56 -53.54 3 9 1 124 441.508 8 ↓

Analogs

41534125
41534125

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2R)-2-(3-bromophenyl)-1-[3-(dim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 10.63 -75.48 2 6 0 81 474.399 7 ↓
Lo Low (pH 4.5-6) 3.13 9.87 -52.6 3 6 1 78 475.407 7 ↓

Analogs

41534121
41534121

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2S)-2-(3-bromophenyl)-1-[3-(dim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 10.25 -69.21 2 6 0 81 474.399 7 ↓
Lo Low (pH 4.5-6) 3.13 9.47 -46.91 3 6 1 78 475.407 7 ↓

Analogs

41534133
41534133

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 10.73 -78.82 2 9 0 126 440.5 8 ↓
Lo Low (pH 4.5-6) 2.30 9.97 -60.89 3 9 1 124 441.508 8 ↓

Analogs

41534129
41534129

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbony (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 10.34 -68.71 2 9 0 126 440.5 8 ↓
Lo Low (pH 4.5-6) 2.30 9.58 -51.81 3 9 1 124 441.508 8 ↓

Analogs

41534141
41534141
41534145
41534145
41534149
41534149
41534153
41534153
41534157
41534157

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(p-tolyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H- (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 10.27 -71.57 2 6 0 81 409.53 7 ↓
Lo Low (pH 4.5-6) 2.79 9.5 -45.67 3 6 1 78 410.538 7 ↓

Analogs

41534145
41534145
41534149
41534149
41534153
41534153
41534157
41534157
41534056
41534056

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(p-tolyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbonyl)-2H- (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 10.89 -75.77 2 6 0 81 409.53 7 ↓
Lo Low (pH 4.5-6) 2.79 10.12 -51.45 3 6 1 78 410.538 7 ↓

Analogs

41534149
41534149
41534153
41534153
41534157
41534157
41534056
41534056
41534061
41534061

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-isopropylphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-car (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 11.95 -78.93 2 6 0 81 437.584 8 ↓
Lo Low (pH 4.5-6) 3.85 11.19 -52.68 3 6 1 78 438.592 8 ↓

Analogs

41534153
41534153
41534157
41534157
41534056
41534056
41534061
41534061
41534137
41534137

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-isopropylphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-car (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 11.54 -71.8 2 6 0 81 437.584 8 ↓
Lo Low (pH 4.5-6) 3.85 10.79 -46.08 3 6 1 78 438.592 8 ↓

Analogs

41534157
41534157
41534056
41534056
41534061
41534061
41534137
41534137

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2R)-2-(4-tert-butylphenyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 12.34 -79.07 2 6 0 81 451.611 8 ↓
Lo Low (pH 4.5-6) 4.05 11.58 -52.65 3 6 1 78 452.619 8 ↓

Analogs

41534056
41534056
41534061
41534061
41534137
41534137

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2S)-2-(4-tert-butylphenyl)-1-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 11.96 -72.26 2 6 0 81 451.611 8 ↓
Lo Low (pH 4.5-6) 4.05 11.18 -46.4 3 6 1 78 452.619 8 ↓

Analogs

41534165
41534165

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 10.65 -81.5 2 8 0 107 453.539 9 ↓
Lo Low (pH 4.5-6) 2.51 9.9 -59.2 3 8 1 104 454.547 9 ↓

Analogs

41534161
41534161

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 10.27 -70.76 2 8 0 107 453.539 9 ↓
Lo Low (pH 4.5-6) 2.51 9.51 -49.36 3 8 1 104 454.547 9 ↓

Analogs

41534197
41534197

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 9.39 -69.65 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.35 8.64 -45.69 3 7 1 87 426.537 8 ↓

Analogs

41534193
41534193

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 8.75 -75.44 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.35 7.99 -45.71 3 7 1 87 426.537 8 ↓

Analogs

41534205
41534205
41534209
41534209
41534213
41534213

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 9.31 -78.14 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.37 8.55 -53.08 3 7 1 87 426.537 8 ↓

Analogs

41534209
41534209
41534213
41534213
41534201
41534201

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 8.92 -72.09 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.37 8.17 -47.37 3 7 1 87 426.537 8 ↓

Analogs

41534213
41534213
41534217
41534217
41534221
41534221
41534225
41534225
41534229
41534229

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 9.82 -71.61 2 7 0 90 439.556 9 ↓
Lo Low (pH 4.5-6) 2.75 9.07 -46.94 3 7 1 87 440.564 9 ↓

Analogs

41534217
41534217
41534221
41534221
41534225
41534225
41534229
41534229
41534201
41534201

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 10.44 -75.71 2 7 0 90 439.556 9 ↓
Lo Low (pH 4.5-6) 2.75 9.67 -52.14 3 7 1 87 440.564 9 ↓

Analogs

41534221
41534221
41534209
41534209
41534213
41534213

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-isopropoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.85 -79.51 2 7 0 90 453.583 9 ↓
Lo Low (pH 4.5-6) 3.11 10.12 -52.93 3 7 1 87 454.591 9 ↓

Analogs

41534209
41534209
41534213
41534213
41534217
41534217

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-isopropoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-ca (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 10.46 -70.15 2 7 0 90 453.583 9 ↓
Lo Low (pH 4.5-6) 3.11 9.72 -47.07 3 7 1 87 454.591 9 ↓

Analogs

41534229
41534229
41534209
41534209
41534213
41534213

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-allyloxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carb (2R)-2-(3-allyloxyphenyl)-1-[3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 10.82 -77.72 2 7 0 90 451.567 10 ↓
Lo Low (pH 4.5-6) 3.02 10.07 -52.85 3 7 1 87 452.575 10 ↓

Analogs

41534209
41534209
41534213
41534213
41534225
41534225

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-allyloxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carb (2S)-2-(3-allyloxyphenyl)-1-[3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 10.44 -71.86 2 7 0 90 451.567 10 ↓
Lo Low (pH 4.5-6) 3.02 9.68 -47.57 3 7 1 87 452.575 10 ↓

Analogs

41534237
41534237

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 10.62 -71.07 2 7 0 90 453.583 10 ↓
Lo Low (pH 4.5-6) 3.25 9.86 -46.85 3 7 1 87 454.591 10 ↓

Analogs

41534233
41534233

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 11.22 -75.48 2 7 0 90 453.583 10 ↓
Lo Low (pH 4.5-6) 3.25 10.48 -52.03 3 7 1 87 454.591 10 ↓

Analogs

41534242
41534242
41534247
41534247
41534251
41534251

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 9.32 -80.32 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.40 8.55 -55.07 3 7 1 87 426.537 8 ↓

Analogs

41534247
41534247
41534251
41534251
41534239
41534239

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(2,4,5-trimethyl-1H-pyrrole-3-carbo (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 8.92 -71.01 2 7 0 90 425.529 8 ↓
Lo Low (pH 4.5-6) 2.40 8.16 -46.51 3 7 1 87 426.537 8 ↓

Analogs

41534251
41534251
41534255
41534255
41534259
41534259
41534239
41534239
41534242
41534242

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2R)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 9.82 -70.74 2 7 0 90 439.556 9 ↓
Lo Low (pH 4.5-6) 2.77 9.06 -46.13 3 7 1 87 440.564 9 ↓

Analogs

41534255
41534255
41534259
41534259
41534239
41534239
41534242
41534242
41534247
41534247

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(2,4,5-trimethyl-1H-pyrrole-3-carbon (2S)-1-[3-(dimethylamino)propyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 10.44 -76.79 2 7 0 90 439.556 9 ↓
Lo Low (pH 4.5-6) 2.77 9.68 -53.44 3 7 1 87 440.564 9 ↓

Parameters Provided:

ring.id = 71536
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 71536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71536&filter.purchasability=annotated

Embed Link to Results