UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35016566
35016566
37118968
37118968
37118970
37118970

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Popular Name: (1R)-1-(4-fluorophenyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]propan-1-amine (1R)-1-(4-fluorophenyl)-2-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) 4.49 9.95 -43.03 2 1 1 17 278.416 5 ↓
Hi High (pH 8-9.5) 4.49 9.21 -3.61 1 1 0 12 277.408 5 ↓

Analogs

37118968
37118968
37118970
37118970
35016564
35016564

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-fluorophenyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]propan-1-amine (1S)-1-(4-fluorophenyl)-2-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) 4.49 10.11 -41.55 2 1 1 17 278.416 5 ↓
Hi High (pH 8-9.5) 4.49 9.12 -4.02 1 1 0 12 277.408 5 ↓

Analogs

35016610
35016610
37119230
37119230
37119231
37119231
42915385
42915385
42915386
42915386

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Popular Name: (1S)-N-[(4-bromo-2-thienyl)methyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1S)-N-[(4-bromo-2-thienyl)methy…

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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) 5.00 9.72 -46.61 2 1 1 17 343.285 5 ↓
Hi High (pH 8-9.5) 5.00 8.74 -3.2 1 1 0 12 342.277 5 ↓

Analogs

37119230
37119230
37119231
37119231
42915385
42915385
42915386
42915386
42915387
42915387

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Popular Name: (1R)-N-[(4-bromo-2-thienyl)methyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1R)-N-[(4-bromo-2-thienyl)methy…

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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) 5.00 9.86 -44.16 2 1 1 17 343.285 5 ↓
Hi High (pH 8-9.5) 5.00 8.63 -4.12 1 1 0 12 342.277 5 ↓

Analogs

35016633
35016633
37119112
37119112
37119113
37119113
38002601
38002601
38002602
38002602

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Popular Name: (1S)-N-[(5-bromo-2-thienyl)methyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1S)-N-[(5-bromo-2-thienyl)methy…

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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) 5.20 9.99 -46.12 2 1 1 17 343.285 5 ↓
Hi High (pH 8-9.5) 5.20 9 -3.19 1 1 0 12 342.277 5 ↓

Analogs

37119112
37119112
37119113
37119113
38002601
38002601
38002602
38002602
38002603
38002603

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(5-bromo-2-thienyl)methyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1R)-N-[(5-bromo-2-thienyl)methy…

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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) 5.20 9.98 -45.18 2 1 1 17 343.285 5 ↓
Hi High (pH 8-9.5) 5.20 8.74 -3.82 1 1 0 12 342.277 5 ↓

Analogs

35016762
35016762

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Popular Name: (1S)-1-(3-fluoro-4-methoxy-phenyl)-N-[(3-methyl-2-thienyl)methyl]ethanamine (1S)-1-(3-fluoro-4-methoxy-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) 3.88 7.93 -46.87 2 2 1 26 280.388 5 ↓
Hi High (pH 8-9.5) 3.88 6.83 -6.93 1 2 0 21 279.38 5 ↓

Analogs

35016760
35016760

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Popular Name: (1R)-1-(3-fluoro-4-methoxy-phenyl)-N-[(3-methyl-2-thienyl)methyl]ethanamine (1R)-1-(3-fluoro-4-methoxy-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) 3.88 7.93 -46.54 2 2 1 26 280.388 5 ↓
Hi High (pH 8-9.5) 3.88 6.82 -5.73 1 2 0 21 279.38 5 ↓

Analogs

35016789
35016789

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Popular Name: (1S)-1-(3-fluoro-4-methoxy-phenyl)-N-[(5-methyl-2-thienyl)methyl]ethanamine (1S)-1-(3-fluoro-4-methoxy-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) 3.72 8.2 -46.98 2 2 1 26 280.388 5 ↓
Hi High (pH 8-9.5) 3.72 7.1 -7.04 1 2 0 21 279.38 5 ↓

Analogs

35016787
35016787

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Popular Name: (1R)-1-(3-fluoro-4-methoxy-phenyl)-N-[(5-methyl-2-thienyl)methyl]ethanamine (1R)-1-(3-fluoro-4-methoxy-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) 3.72 8.2 -46.66 2 2 1 26 280.388 5 ↓
Hi High (pH 8-9.5) 3.72 7.08 -5.86 1 2 0 21 279.38 5 ↓

Analogs

35016816
35016816

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Popular Name: (1S)-N-[(4-bromo-2-thienyl)methyl]-1-(3-fluoro-4-methoxy-phenyl)ethanamine (1S)-N-[(4-bromo-2-thienyl)methy…

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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) 4.24 7.98 -50.08 2 2 1 26 345.257 5 ↓
Hi High (pH 8-9.5) 4.24 6.88 -5.64 1 2 0 21 344.249 5 ↓

Analogs

35016814
35016814

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Popular Name: (1R)-N-[(4-bromo-2-thienyl)methyl]-1-(3-fluoro-4-methoxy-phenyl)ethanamine (1R)-N-[(4-bromo-2-thienyl)methy…

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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) 4.24 7.97 -50.22 2 2 1 26 345.257 5 ↓
Hi High (pH 8-9.5) 4.24 6.87 -6.72 1 2 0 21 344.249 5 ↓

Analogs

35016839
35016839
37988342
37988342
38002923
38002923
38002924
38002924
38002925
38002925

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Popular Name: (1S)-N-[(5-bromo-2-thienyl)methyl]-1-(3-fluoro-4-methoxy-phenyl)ethanamine (1S)-N-[(5-bromo-2-thienyl)methy…

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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) 4.43 8.1 -51.79 2 2 1 26 345.257 5 ↓
Hi High (pH 8-9.5) 4.43 6.99 -5.7 1 2 0 21 344.249 5 ↓

Analogs

37988342
37988342
38002923
38002923
38002924
38002924
38002925
38002925
38002926
38002926

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(5-bromo-2-thienyl)methyl]-1-(3-fluoro-4-methoxy-phenyl)ethanamine (1R)-N-[(5-bromo-2-thienyl)methy…

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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) 4.43 8.08 -51.39 2 2 1 26 345.257 5 ↓
Hi High (pH 8-9.5) 4.43 6.99 -6.3 1 2 0 21 344.249 5 ↓

Analogs

35016928
35016928

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Popular Name: (1S)-N-benzyl-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-benzyl-2-methyl-1-(2-thie…

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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) 4.10 9.24 -35.07 2 1 1 17 246.399 5 ↓
Hi High (pH 8-9.5) 4.10 8.08 -2.48 1 1 0 12 245.391 5 ↓

Analogs

35016926
35016926

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Popular Name: (1R)-N-benzyl-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-benzyl-2-methyl-1-(2-thie…

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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) 4.10 9.04 -37.4 2 1 1 17 246.399 5 ↓
Hi High (pH 8-9.5) 4.10 7.87 -2.99 1 1 0 12 245.391 5 ↓

Analogs

35016932
35016932

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Popular Name: 4-[[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenol 4-[[[(1S)-2-methyl-1-(2-thienyl)…

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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) 3.62 6.39 -39.19 3 2 1 37 262.398 5 ↓

Analogs

35016930
35016930

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Popular Name: 4-[[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenol 4-[[[(1R)-2-methyl-1-(2-thienyl)…

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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) 3.62 6.37 -39.1 3 2 1 37 262.398 5 ↓

Analogs

35016935
35016935
21802556
21802556
21802558
21802558

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Popular Name: N-[4-[[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenyl]acetamide N-[4-[[[(1S)-2-methyl-1-(2-thien…

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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) 3.32 7.92 -43.94 3 3 1 46 303.451 6 ↓
Hi High (pH 8-9.5) 3.32 6.96 -9.26 2 3 0 41 302.443 6 ↓

Analogs

21802556
21802556
21802558
21802558
35016934
35016934

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Popular Name: N-[4-[[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenyl]acetamide N-[4-[[[(1R)-2-methyl-1-(2-thien…

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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) 3.32 8.09 -40.24 3 3 1 46 303.451 6 ↓
Hi High (pH 8-9.5) 3.32 6.72 -9.43 2 3 0 41 302.443 6 ↓

Analogs

35016955
35016955

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Popular Name: (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(4-methoxyphenyl)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) 4.16 8.32 -40.86 2 2 1 26 276.425 6 ↓

Analogs

35016953
35016953

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Popular Name: (1R)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(4-methoxyphenyl)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) 4.16 8.51 -37.83 2 2 1 26 276.425 6 ↓

Analogs

35016958
35016958
36994991
36994991
36994992
36994992
36994993
36994993
36994994
36994994

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Popular Name: (1S)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(2,4-dimethoxyphenyl)met…

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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) 4.14 7.88 -32.64 2 3 1 35 306.451 7 ↓

Analogs

36994991
36994991
36994992
36994992
36994993
36994993
36994994
36994994
36995123
36995123

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Popular Name: (1R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(2,4-dimethoxyphenyl)met…

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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) 4.14 7.86 -35.35 2 3 1 35 306.451 7 ↓

Analogs

35016962
35016962

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Popular Name: (1S)-2-methyl-1-(2-thienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (1S)-2-methyl-1-(2-thienyl)-N-[[…

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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) 5.00 10.24 -42.33 2 1 1 17 314.396 6 ↓
Hi High (pH 8-9.5) 5.00 9.02 -3.48 1 1 0 12 313.388 6 ↓

Analogs

35016960
35016960

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Popular Name: (1R)-2-methyl-1-(2-thienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (1R)-2-methyl-1-(2-thienyl)-N-[[…

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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) 5.00 10.23 -42.34 2 1 1 17 314.396 6 ↓
Hi High (pH 8-9.5) 5.00 8.8 -4.05 1 1 0 12 313.388 6 ↓

Analogs

35016966
35016966

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Popular Name: (1S)-N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(2-chlorophenyl)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) 4.73 9.69 -29.8 2 1 1 17 280.844 5 ↓
Hi High (pH 8-9.5) 4.73 8.44 -2.92 1 1 0 12 279.836 5 ↓

Analogs

35016964
35016964

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Popular Name: (1R)-N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(2-chlorophenyl)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) 4.73 9.49 -33.37 2 1 1 17 280.844 5 ↓
Hi High (pH 8-9.5) 4.73 8.21 -3.74 1 1 0 12 279.836 5 ↓

Analogs

35016970
35016970

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Popular Name: (1S)-2-methyl-N-[(3-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1S)-2-methyl-N-[(3-nitrophenyl)…

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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) 4.03 9.74 -52.36 2 4 1 62 291.396 6 ↓
Hi High (pH 8-9.5) 4.03 8.74 -7.96 1 4 0 58 290.388 6 ↓

Analogs

35016968
35016968

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Popular Name: (1R)-2-methyl-N-[(3-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1R)-2-methyl-N-[(3-nitrophenyl)…

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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) 4.03 9.93 -49.72 2 4 1 62 291.396 6 ↓
Hi High (pH 8-9.5) 4.03 8.51 -9.08 1 4 0 58 290.388 6 ↓

Analogs

35016974
35016974

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Popular Name: (1S)-2-methyl-N-[(4-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1S)-2-methyl-N-[(4-nitrophenyl)…

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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) 4.06 9.95 -50.97 2 4 1 62 291.396 6 ↓
Mid Mid (pH 6-8) 4.06 8.74 -7.18 1 4 0 58 290.388 6 ↓

Analogs

35016972
35016972

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Popular Name: (1R)-2-methyl-N-[(4-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1R)-2-methyl-N-[(4-nitrophenyl)…

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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) 4.06 9.94 -50.96 2 4 1 62 291.396 6 ↓
Mid Mid (pH 6-8) 4.06 8.51 -7.81 1 4 0 58 290.388 6 ↓

Analogs

35016985
35016985

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Popular Name: N,N-dimethyl-4-[[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]methyl]aniline N,N-dimethyl-4-[[[(1S)-2-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) 4.20 9.42 -37.48 2 2 1 20 289.468 6 ↓

Analogs

35016983
35016983

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Popular Name: N,N-dimethyl-4-[[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]methyl]aniline N,N-dimethyl-4-[[[(1R)-2-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) 4.20 9.58 -35 2 2 1 20 289.468 6 ↓

Analogs

35016989
35016989

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Popular Name: (1S)-N-[(4-bromophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(4-bromophenyl)methyl]-2…

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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 9.86 -39.64 2 1 1 17 325.295 5 ↓
Hi High (pH 8-9.5) 4.91 8.56 -2.7 1 1 0 12 324.287 5 ↓

Analogs

35016987
35016987

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Popular Name: (1R)-N-[(4-bromophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(4-bromophenyl)methyl]-2…

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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 9.85 -39.6 2 1 1 17 325.295 5 ↓
Hi High (pH 8-9.5) 4.91 8.45 -3.27 1 1 0 12 324.287 5 ↓

Analogs

35016993
35016993

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Popular Name: (1S)-N-[(4-chlorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(4-chlorophenyl)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) 4.78 9.76 -39.5 2 1 1 17 280.844 5 ↓
Mid Mid (pH 6-8) 4.78 8.46 -2.73 1 1 0 12 279.836 5 ↓

Analogs

35016991
35016991

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Popular Name: (1R)-N-[(4-chlorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(4-chlorophenyl)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) 4.78 9.75 -39.42 2 1 1 17 280.844 5 ↓
Mid Mid (pH 6-8) 4.78 8.34 -3.38 1 1 0 12 279.836 5 ↓

Analogs

35016997
35016997
35017039
35017039
35017041
35017041
35017229
35017229
35017231
35017231

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Popular Name: 2-methoxy-4-[[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenol 2-methoxy-4-[[[(1S)-2-methyl-1-(…

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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) 3.44 6.37 -42.3 3 3 1 46 292.424 6 ↓
Hi High (pH 8-9.5) 3.44 5.21 -6.04 2 3 0 41 291.416 6 ↓

Analogs

35017039
35017039
35017041
35017041
35017229
35017229
35017231
35017231
35016995
35016995

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Popular Name: 2-methoxy-4-[[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]methyl]phenol 2-methoxy-4-[[[(1R)-2-methyl-1-(…

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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) 3.44 6.17 -45.18 3 3 1 46 292.424 6 ↓
Hi High (pH 8-9.5) 3.44 5 -6.63 2 3 0 41 291.416 6 ↓

Analogs

35017005
35017005

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Popular Name: (1S)-N-[(2-chloro-6-fluoro-phenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(2-chloro-6-fluoro-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) 4.85 9.65 -29.09 2 1 1 17 298.834 5 ↓
Hi High (pH 8-9.5) 4.85 8.46 -3.11 1 1 0 12 297.826 5 ↓

Analogs

35017003
35017003

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Popular Name: (1R)-N-[(2-chloro-6-fluoro-phenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(2-chloro-6-fluoro-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) 4.85 9.47 -30.35 2 1 1 17 298.834 5 ↓
Hi High (pH 8-9.5) 4.85 8.28 -3.49 1 1 0 12 297.826 5 ↓

Analogs

35017013
35017013

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Popular Name: (1S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(4-fluorophenyl)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) 4.26 9.31 -40.46 2 1 1 17 264.389 5 ↓
Hi High (pH 8-9.5) 4.26 8.09 -3.37 1 1 0 12 263.381 5 ↓

Analogs

35017011
35017011

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Popular Name: (1R)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(4-fluorophenyl)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) 4.26 9.29 -40.39 2 1 1 17 264.389 5 ↓
Hi High (pH 8-9.5) 4.26 7.87 -3.92 1 1 0 12 263.381 5 ↓

Analogs

35017017
35017017

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Popular Name: (1S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[[2-(difluoromethoxy)phen…

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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) 4.67 8.87 -35.11 2 2 1 26 312.405 7 ↓
Hi High (pH 8-9.5) 4.67 7.7 -5.43 1 2 0 21 311.397 7 ↓

Analogs

35017015
35017015

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Popular Name: (1R)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[[2-(difluoromethoxy)phen…

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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) 4.67 8.85 -37.02 2 2 1 26 312.405 7 ↓
Hi High (pH 8-9.5) 4.67 7.49 -6.18 1 2 0 21 311.397 7 ↓

Analogs

35017021
35017021

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Popular Name: (1S)-N-[(3-bromophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[(3-bromophenyl)methyl]-2…

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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) 4.88 9.85 -37.38 2 1 1 17 325.295 5 ↓
Hi High (pH 8-9.5) 4.88 8.69 -2.89 1 1 0 12 324.287 5 ↓

Analogs

35017019
35017019

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Popular Name: (1R)-N-[(3-bromophenyl)methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[(3-bromophenyl)methyl]-2…

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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) 4.88 9.84 -38.74 2 1 1 17 325.295 5 ↓
Hi High (pH 8-9.5) 4.88 8.48 -3.63 1 1 0 12 324.287 5 ↓

Analogs

35017025
35017025

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Popular Name: (1S)-2-methyl-N-[(2-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1S)-2-methyl-N-[(2-nitrophenyl)…

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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) 4.01 9.88 -32.52 2 4 1 62 291.396 6 ↓
Mid Mid (pH 6-8) 4.01 9.24 -6.85 1 4 0 58 290.388 6 ↓

Analogs

35017023
35017023

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Popular Name: (1R)-2-methyl-N-[(2-nitrophenyl)methyl]-1-(2-thienyl)propan-1-amine (1R)-2-methyl-N-[(2-nitrophenyl)…

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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) 4.01 9.62 -38.09 2 4 1 62 291.396 6 ↓
Mid Mid (pH 6-8) 4.01 8.66 -9.51 1 4 0 58 290.388 6 ↓

Parameters Provided:

ring.id = 14716
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 = 14716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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