UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(9H-purin-6-y…

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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) 2.80 8.42 -54.55 3 5 1 71 320.829 4 ↓
Hi High (pH 8-9.5) 2.80 6.77 -39.29 1 5 -1 65 318.813 4 ↓
Mid Mid (pH 6-8) 2.80 7.94 -71.91 2 5 0 69 319.821 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(9H-purin-6-y…

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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) 2.80 8.43 -55.27 3 5 1 71 320.829 4 ↓
Hi High (pH 8-9.5) 2.80 6.77 -40.59 1 5 -1 65 318.813 4 ↓
Mid Mid (pH 6-8) 2.80 7.95 -72.96 2 5 0 69 319.821 4 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-chloro-4-(9H-purin-6-y…

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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) 0.55 6.66 -60.28 4 5 1 82 306.802 3 ↓
Hi High (pH 8-9.5) 0.55 5.84 -40.14 2 5 -1 79 304.786 3 ↓
Mid Mid (pH 6-8) 0.55 6.18 -77.97 3 5 0 80 305.794 3 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-chloro-4-(9H-purin-6-y…

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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) 0.55 6.65 -61.06 4 5 1 82 306.802 3 ↓
Hi High (pH 8-9.5) 0.55 5.84 -40.95 2 5 -1 79 304.786 3 ↓
Mid Mid (pH 6-8) 0.55 6.17 -79.13 3 5 0 80 305.794 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(9H-purin-6-yl…

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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 8.51 -54.53 3 5 1 71 365.28 4 ↓
Hi High (pH 8-9.5) 2.93 6.86 -38.9 1 5 -1 65 363.264 4 ↓
Hi High (pH 8-9.5) 2.93 8.03 -71.7 2 5 0 69 364.272 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(9H-purin-6-yl…

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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 8.51 -55.22 3 5 1 71 365.28 4 ↓
Hi High (pH 8-9.5) 2.93 6.87 -40.3 1 5 -1 65 363.264 4 ↓
Hi High (pH 8-9.5) 2.93 8.03 -72.73 2 5 0 69 364.272 4 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-(9H-purin-6-yl…

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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) 0.68 6.75 -60.25 4 5 1 82 351.253 3 ↓
Hi High (pH 8-9.5) 0.68 6.27 -77.75 3 5 0 80 350.245 3 ↓
Hi High (pH 8-9.5) 0.68 5.94 -39.74 2 5 -1 79 349.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(9H-purin-6-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-(9H-purin-6-yl…

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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) 0.68 6.74 -60.95 4 5 1 82 351.253 3 ↓
Hi High (pH 8-9.5) 0.68 6.26 -78.95 3 5 0 80 350.245 3 ↓
Hi High (pH 8-9.5) 0.68 5.94 -40.6 2 5 -1 79 349.237 3 ↓

Analogs

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Popular Name: 2-methyl-5-(9H-purin-6-ylsulfanyl)aniline 2-methyl-5-(9H-purin-6-ylsulfany…

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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) 1.94 6.1 -13.83 3 5 0 80 257.322 2 ↓
Hi High (pH 8-9.5) 1.94 5.62 -41.26 2 5 -1 79 256.314 2 ↓

Analogs

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Popular Name: 5-nitro-2-(9H-purin-6-ylsulfanyl)aniline 5-nitro-2-(9H-purin-6-ylsulfanyl…

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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) 1.45 6.1 -15.81 3 8 0 126 288.292 3 ↓
Mid Mid (pH 6-8) 1.45 5.62 -35.3 2 8 -1 125 287.284 3 ↓

Analogs

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Popular Name: 5-chloro-2-(9H-purin-6-ylsulfanyl)benzonitrile 5-chloro-2-(9H-purin-6-ylsulfany…

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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) 2.44 8.22 -15.88 1 5 0 78 287.735 2 ↓
Hi High (pH 8-9.5) 2.44 7.74 -42.37 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 5-chloro-2-(9H-purin-6-ylsulfanyl)benzamidine 5-chloro-2-(9H-purin-6-ylsulfany…

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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) 1.07 5.4 -40.65 5 6 1 106 305.774 3 ↓
Hi High (pH 8-9.5) 1.07 4.92 -39.75 4 6 0 104 304.766 3 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-(9H-purin-6-ylsulfanyl)benzamidine 5-chloro-N'-hydroxy-2-(9H-purin-…

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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) 1.00 4.32 -17.04 4 7 0 113 320.765 3 ↓
Hi High (pH 8-9.5) 1.00 3.84 -40.04 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 2-chloro-6-(9H-purin-6-ylsulfanyl)benzamidine 2-chloro-6-(9H-purin-6-ylsulfany…

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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) 1.04 5.06 -37.72 5 6 1 106 305.774 3 ↓
Mid Mid (pH 6-8) 1.04 4.59 -36.83 4 6 0 104 304.766 3 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-(9H-purin-6-ylsulfanyl)benzamidine 2-chloro-N'-hydroxy-6-(9H-purin-…

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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) 0.97 4.14 -15.32 4 7 0 113 320.765 3 ↓
Mid Mid (pH 6-8) 0.97 3.66 -41.06 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 2-chloro-6-(9H-purin-6-ylsulfanyl)benzonitrile 2-chloro-6-(9H-purin-6-ylsulfany…

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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) 2.41 8.13 -18.41 1 5 0 78 287.735 2 ↓
Mid Mid (pH 6-8) 2.41 7.65 -46.12 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 4-chloro-2-(9H-purin-6-ylsulfanyl)benzoic 4-chloro-2-(9H-purin-6-ylsulfany…

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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) 2.25 8.28 -52.64 1 6 -1 95 305.726 3 ↓
Mid Mid (pH 6-8) 2.25 7.8 -107.29 0 6 -2 93 304.718 3 ↓

Analogs

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Popular Name: 4-chloro-2-(9H-purin-6-ylsulfanyl)benzamidine 4-chloro-2-(9H-purin-6-ylsulfany…

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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) 1.07 5.4 -42.28 5 6 1 106 305.774 3 ↓
Mid Mid (pH 6-8) 1.07 4.92 -41.06 4 6 0 104 304.766 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N'-hydroxy-2-(9H-purin-6-ylsulfanyl)benzamidine 4-chloro-N'-hydroxy-2-(9H-purin-…

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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) 1.00 4.33 -16.47 4 7 0 113 320.765 3 ↓
Mid Mid (pH 6-8) 1.00 3.85 -40.27 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 4-chloro-2-(9H-purin-6-ylsulfanyl)benzonitrile 4-chloro-2-(9H-purin-6-ylsulfany…

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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) 2.44 8.22 -15.81 1 5 0 78 287.735 2 ↓
Mid Mid (pH 6-8) 2.44 7.74 -43.24 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 3-chloro-4-(9H-purin-6-ylsulfanyl)benzonitrile 3-chloro-4-(9H-purin-6-ylsulfany…

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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) 2.44 8.27 -15.55 1 5 0 78 287.735 2 ↓
Mid Mid (pH 6-8) 2.44 7.79 -38.77 0 5 -1 77 286.727 2 ↓

Analogs

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Popular Name: 3-chloro-4-(9H-purin-6-ylsulfanyl)benzamidine 3-chloro-4-(9H-purin-6-ylsulfany…

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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) 1.07 5.76 -48.36 5 6 1 106 305.774 3 ↓
Mid Mid (pH 6-8) 1.07 5.28 -63.63 4 6 0 104 304.766 3 ↓

Analogs

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Popular Name: 3-chloro-N'-hydroxy-4-(9H-purin-6-ylsulfanyl)benzamidine 3-chloro-N'-hydroxy-4-(9H-purin-…

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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) 1.00 4.54 -18.26 4 7 0 113 320.765 3 ↓
Mid Mid (pH 6-8) 1.00 4.06 -43.96 3 7 -1 111 319.757 3 ↓

Analogs

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Popular Name: 3-chloro-4-(9H-purin-6-ylsulfanyl)benzoic 3-chloro-4-(9H-purin-6-ylsulfany…

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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) 2.59 8.42 -53.22 1 6 -1 95 305.726 3 ↓
Mid Mid (pH 6-8) 2.59 7.94 -86.56 0 6 -2 93 304.718 3 ↓

Analogs

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Popular Name: 3,5-difluoro-4-(9H-purin-6-ylsulfanyl)benzoic 3,5-difluoro-4-(9H-purin-6-ylsul…

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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) 2.17 8.08 -48.67 1 6 -1 95 307.261 3 ↓
Mid Mid (pH 6-8) 2.17 7.62 -83.84 0 6 -2 93 306.253 3 ↓

Analogs

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Popular Name: 4-amino-2-(9H-purin-6-ylsulfanyl)benzoic 4-amino-2-(9H-purin-6-ylsulfanyl…

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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 5.65 -60.37 3 7 -1 121 286.296 3 ↓
Mid Mid (pH 6-8) 0.65 5.21 -116.66 2 7 -2 119 285.288 3 ↓

Analogs

17059223
17059223

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Popular Name: octyl octyl

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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) 5.48 14.82 -16.18 1 12 0 172 474.499 13 ↓
Mid Mid (pH 6-8) 5.48 14.34 -44.66 0 12 -1 171 473.491 13 ↓

Analogs

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Popular Name: 4-(7H-purin-6-ylsulfanyl)aniline 4-(7H-purin-6-ylsulfanyl)aniline

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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) 1.15 5.32 -13.91 3 5 0 80 243.295 2 ↓
Hi High (pH 8-9.5) 1.15 4.84 -41.43 2 5 -1 79 242.287 2 ↓

Analogs

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Popular Name: 3,5-difluoro-4-(7H-purin-6-ylsulfanyl)aniline 3,5-difluoro-4-(7H-purin-6-ylsul…

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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) 1.34 5.4 -15.95 3 5 0 80 279.275 2 ↓
Hi High (pH 8-9.5) 1.34 4.92 -45.56 2 5 -1 79 278.267 2 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 4918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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