UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-fluorophenyl)-4-methyl-8-methylsulfanyl-N-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene 2-(4-fluorophenyl)-4-methyl-8-me…

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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) 3.91 -0.14 -10.83 2 6 0 71 395.463 4 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-4-methyl-8-methylsulfanyl-N-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene 2-(4-fluorophenyl)-4-methyl-8-me…

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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) 3.91 -0.26 -13.43 2 6 0 71 395.463 4 ↓

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-methyl-8-methylsulfanyl-N-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene 2-(2-chlorophenyl)-4-methyl-8-me…

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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) 4.37 -0.85 -11.11 2 6 0 71 411.918 4 ↓

Analogs

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Popular Name: 2-(2-chlorophenyl)-4-methyl-8-methylsulfanyl-N-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene 2-(2-chlorophenyl)-4-methyl-8-me…

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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) 4.37 -0.87 -11.02 2 6 0 71 411.918 4 ↓

Analogs

4933013
4933013
4933014
4933014

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Popular Name: N-(4-chlorophenyl)-2-isopropyl-4-methyl-8-methylsulfanyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-tri N-(4-chlorophenyl)-2-isopropyl-4…

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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) 3.95 -0.47 -14.57 2 6 0 71 377.901 4 ↓

Analogs

4933013
4933013
4933014
4933014

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Popular Name: N-(4-chlorophenyl)-2-isopropyl-4-methyl-8-methylsulfanyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-tri N-(4-chlorophenyl)-2-isopropyl-4…

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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) 3.95 -0.46 -11.11 2 6 0 71 377.901 4 ↓

Analogs

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Popular Name: BRD-A03619533-001-01-5 BRD-A03619533-001-01-5

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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) 3.27 10.41 -12.41 2 6 0 72 343.456 4 ↓
Lo Low (pH 4.5-6) 3.45 10.92 -28.61 3 6 1 77 344.464 4 ↓

Analogs

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Popular Name: BRD-A03619533-001-01-5 BRD-A03619533-001-01-5

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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) 3.27 10.08 -8.83 2 6 0 72 343.456 4 ↓
Lo Low (pH 4.5-6) 3.45 10.8 -28.39 3 6 1 77 344.464 4 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-2-isobutyl-4-methyl-8-methylsulfanyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-trie N-(4-chlorophenyl)-2-isobutyl-4-…

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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) 4.48 -1.35 -11.58 2 6 0 71 391.928 5 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-2-isobutyl-4-methyl-8-methylsulfanyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-trie N-(4-chlorophenyl)-2-isobutyl-4-…

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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) 4.48 -0.86 -10.91 2 6 0 71 391.928 5 ↓

Analogs

40982841
40982841
40982842
40982842
40982843
40982843
40982844
40982844
41003560
41003560

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Popular Name: ethyl ethyl

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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) 4.20 0.26 -9.12 1 6 0 69 378.523 7 ↓

Analogs

40982841
40982841
40982842
40982842
40982843
40982843
40982844
40982844

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Popular Name: ethyl ethyl

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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) 4.20 0.26 -9.17 1 6 0 69 378.523 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.36 1.2 -9.82 1 7 0 78 402.52 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.36 1.18 -9.79 1 7 0 78 402.52 8 ↓

Analogs

4369470
4369470
4369472
4369472

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Popular Name: ethyl ethyl

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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) 4.46 1.92 -8.63 1 6 0 69 390.484 7 ↓

Analogs

4369470
4369470
4369472
4369472

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Popular Name: ethyl ethyl

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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) 4.46 1.92 -8.62 1 6 0 69 390.484 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.75 1.5 -9.12 1 6 0 69 386.521 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.75 1.5 -9.11 1 6 0 69 386.521 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.98 1.03 -8.22 1 6 0 69 406.939 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.98 1.03 -8.16 1 6 0 69 406.939 7 ↓

Analogs

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Popular Name: (7R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro (7R)-2-[(2,4-dimethylphenyl)meth…

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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) 6.60 17.76 -18.11 2 6 0 72 527.719 7 ↓

Analogs

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Popular Name: (7S)-2-[(2,4-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro (7S)-2-[(2,4-dimethylphenyl)meth…

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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) 6.60 17.91 -13.2 2 6 0 72 527.719 7 ↓

Analogs

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Popular Name: (7R)-7-(4-chlorophenyl)-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5 (7R)-7-(4-chlorophenyl)-N-(4-flu…

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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) 4.59 11.79 -11.79 2 6 0 72 429.908 4 ↓

Analogs

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Popular Name: (7S)-7-(4-chlorophenyl)-N-(4-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5 (7S)-7-(4-chlorophenyl)-N-(4-flu…

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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) 4.59 11.79 -11.95 2 6 0 72 429.908 4 ↓

Analogs

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Popular Name: (7R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]tri (7R)-2-[(4-chlorophenyl)methylsu…

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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) 6.05 14.97 -14.17 2 7 0 81 518.042 7 ↓

Analogs

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Popular Name: (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]tri (7S)-2-[(4-chlorophenyl)methylsu…

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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) 6.05 14.97 -12.31 2 7 0 81 518.042 7 ↓

Analogs

4875863
4875863

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Popular Name: methyl methyl

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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) 3.89 13.26 -10.5 1 8 0 95 414.437 6 ↓
Hi High (pH 8-9.5) 4.07 13.23 -34.64 0 8 -1 97 413.429 6 ↓
Mid Mid (pH 6-8) 4.07 13.76 -30.73 2 8 1 100 415.445 6 ↓

Analogs

13125297
13125297

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Popular Name: methyl methyl

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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) 0.65 8.04 -10.51 1 7 0 82 271.28 3 ↓

Analogs

11990348
11990348
36612264
36612264
36612265
36612265
646231
646231
646232
646232

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Popular Name: 1-[(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a] 1-[(7R)-7-[4-[(2-fluorophenyl)me…

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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) 2.93 2.34 -12.65 1 7 0 78 408.433 6 ↓

Analogs

36612264
36612264
36612265
36612265
646231
646231
646232
646232

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Popular Name: 1-[(7S)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a] 1-[(7S)-7-[4-[(2-fluorophenyl)me…

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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) 2.93 2.29 -12.05 1 7 0 78 408.433 6 ↓

Analogs

36611865
36611865
36611866
36611866
2806870
2806870

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Popular Name: [(7R)-7-[4-(difluoromethoxy)-3-methoxy-phenyl]-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a [(7R)-7-[4-(difluoromethoxy)-3-m…

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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) 3.82 11.74 -12.76 1 7 0 78 472.395 7 ↓
Mid Mid (pH 6-8) 4.81 10.51 -39.18 0 7 -1 85 471.387 6 ↓

Analogs

12539528
12539528

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Popular Name: (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo (7R)-7-[4-(difluoromethoxy)pheny…

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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) 4.44 11.2 -11.43 2 7 0 81 465.382 6 ↓
Mid Mid (pH 6-8) 4.62 11.16 -35.56 1 7 -1 83 464.374 6 ↓

Analogs

12539525
12539525

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Popular Name: (7S)-7-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo (7S)-7-[4-(difluoromethoxy)pheny…

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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) 4.44 11.19 -11.58 2 7 0 81 465.382 6 ↓
Mid Mid (pH 6-8) 4.62 10.92 -35.63 1 7 -1 83 464.374 6 ↓

Analogs

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Popular Name: (7R)-7-(4-chlorophenyl)-2,5-dimethyl-N-(4-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(4-chlorophenyl)-2,5-dime…

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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) 5.34 14.78 -11.52 2 7 0 81 471.948 5 ↓
Mid Mid (pH 6-8) 5.52 15.31 -50.34 3 7 1 86 472.956 5 ↓

Analogs

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Popular Name: (7S)-7-(4-chlorophenyl)-2,5-dimethyl-N-(4-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(4-chlorophenyl)-2,5-dime…

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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) 5.34 14.7 -11.97 2 7 0 81 471.948 5 ↓
Mid Mid (pH 6-8) 5.52 15.05 -50.76 3 7 1 86 472.956 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 5.66 15.65 -11.86 1 6 0 69 476.936 7 ↓
Hi High (pH 8-9.5) 5.84 15.44 -36.88 0 6 -1 71 475.928 7 ↓
Mid Mid (pH 6-8) 5.84 16 -29.74 2 6 1 74 477.944 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 5.66 15.64 -12.16 1 6 0 69 476.936 7 ↓
Hi High (pH 8-9.5) 5.84 15.42 -36.84 0 6 -1 71 475.928 7 ↓
Mid Mid (pH 6-8) 5.84 15.98 -29.4 2 6 1 74 477.944 7 ↓

Analogs

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Popular Name: (7R)-7-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[ (7R)-7-(3-chlorophenyl)-N-(4-eth…

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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) 4.91 12.1 -13.4 2 7 0 81 477.874 6 ↓
Mid Mid (pH 6-8) 5.09 12.18 -35.8 1 7 -1 83 476.866 6 ↓

Analogs

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Popular Name: (7S)-7-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[ (7S)-7-(3-chlorophenyl)-N-(4-eth…

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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) 4.91 12.05 -15.14 2 7 0 81 477.874 6 ↓
Mid Mid (pH 6-8) 5.09 11.83 -35.61 1 7 -1 83 476.866 6 ↓

Analogs

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Popular Name: (7S)-5-(3-methoxyphenyl)-7-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(3-methoxyphenyl)-7-(p-to…

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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) 3.41 12.35 -9.99 1 5 0 52 318.38 3 ↓
Mid Mid (pH 6-8) 3.58 12.02 -34.45 1 5 1 54 319.388 3 ↓
Lo Low (pH 4.5-6) 3.58 12.21 -31.56 1 5 1 54 319.388 3 ↓

Analogs

13127655
13127655

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Popular Name: N-[(7S)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acet N-[(7S)-5-(4-chlorophenyl)-7-(4-…

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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) 3.37 12.33 -24.09 1 7 0 81 395.85 4 ↓
Mid Mid (pH 6-8) 3.37 12.65 -44.69 2 7 1 83 396.858 4 ↓
Mid Mid (pH 6-8) 3.90 12.43 -99.94 4 7 2 91 397.866 4 ↓

Analogs

13127653
13127653

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Popular Name: N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acet N-[(7R)-5-(4-chlorophenyl)-7-(4-…

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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) 3.37 12.75 -22.64 1 7 0 81 395.85 4 ↓
Hi High (pH 8-9.5) 3.38 13.26 -17.81 2 7 0 84 395.85 4 ↓
Mid Mid (pH 6-8) 3.37 13.09 -45.37 2 7 1 83 396.858 4 ↓

Analogs

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Popular Name: 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone 1-[(7R)-7-(2,4-dichlorophenyl)-5…

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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) 2.85 10.42 -7.15 1 5 0 60 323.183 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.96 15.93 -15.97 1 9 0 115 487.488 8 ↓
Hi High (pH 8-9.5) 5.14 15.73 -37.57 0 9 -1 116 486.48 8 ↓
Mid Mid (pH 6-8) 5.14 16.29 -40.2 2 9 1 120 488.496 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.96 15.93 -16.3 1 9 0 115 487.488 8 ↓
Hi High (pH 8-9.5) 5.14 15.7 -37.25 0 9 -1 116 486.48 8 ↓
Mid Mid (pH 6-8) 5.14 16.26 -39.72 2 9 1 120 488.496 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.99 15.93 -15.02 1 9 0 115 487.488 8 ↓
Hi High (pH 8-9.5) 5.17 15.73 -34.03 0 9 -1 116 486.48 8 ↓
Mid Mid (pH 6-8) 5.17 16.29 -41.79 2 9 1 120 488.496 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.99 15.92 -15.24 1 9 0 115 487.488 8 ↓
Hi High (pH 8-9.5) 5.17 15.7 -34.17 0 9 -1 116 486.48 8 ↓
Mid Mid (pH 6-8) 5.17 16.26 -41.83 2 9 1 120 488.496 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.84 14.9 -15.21 2 9 0 107 495.539 7 ↓
Mid Mid (pH 6-8) 5.01 15.44 -55.31 3 9 1 112 496.547 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.84 14.82 -15.79 2 9 0 107 495.539 7 ↓
Mid Mid (pH 6-8) 5.01 15.18 -56.34 3 9 1 112 496.547 7 ↓

Analogs

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Popular Name: (7S)-2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(3-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo (7S)-2-benzylsulfanyl-N-(2,3-dim…

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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) 6.55 16.87 -17.37 2 7 0 81 525.678 8 ↓

Parameters Provided:

ring.id = 3773
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 = 3773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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