UCSF

BQQ-based (Public by Imee3) Default Purchasability Report

ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21762109
21762109
26482757
26482757

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Popular Name: 2-(1-methylimidazol-2-yl)sulfanyl-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethanone 2-(1-methylimidazol-2-yl)sulfany…

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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 9.84 -12.5 0 5 0 51 370.503 4 ↓
Mid Mid (pH 6-8) 2.25 10.3 -42.92 1 5 1 52 371.511 4 ↓

Analogs

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Popular Name: 4-methyl-2-[5-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenyl-1,2,4-triazol-1-yl]pyridine 4-methyl-2-[5-[2-(1-methyltetraz…

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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) 2.98 11.21 -17.09 0 8 0 87 378.465 6 ↓

Analogs

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Popular Name: 5-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-(2-thienyl)methyl]thiazolo[2,3-e][1,2,4]triazol-6-ol 5-[(S)-[4-(4-methoxyphenyl)piper…

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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) 3.77 6.16 -47.85 0 7 -1 69 426.547 5 ↓
Mid Mid (pH 6-8) 3.77 8.45 -39.15 1 7 0 70 427.555 5 ↓
Mid Mid (pH 6-8) 3.77 5.37 -10 1 7 0 66 427.555 5 ↓

Analogs

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Popular Name: 2-(4-hydroxy-1-piperidyl)-N-(imidazo[2,1-b]thiazol-6-ylmethyl)-6-(4-methylsulfanylphenyl)pyridine-3- 2-(4-hydroxy-1-piperidyl)-N-(imi…

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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) 2.37 9.15 -21.2 2 7 0 83 479.631 6 ↓

Analogs

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Popular Name: [(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]b [(4S)-4-methyl-6,7-dihydro-4H-th…

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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 12.7 -13.68 0 5 0 51 423.563 4 ↓
Mid Mid (pH 6-8) 4.26 13.19 -30.01 1 5 1 53 424.571 4 ↓

Analogs

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Popular Name: 2-(4-hydroxy-1-piperidyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-(4-methylsulfanylphenyl)pyridine-3- 2-(4-hydroxy-1-piperidyl)-N-(imi…

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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) 2.64 9.91 -20.9 2 7 0 83 473.602 6 ↓
Mid Mid (pH 6-8) 2.64 10.31 -45.23 3 7 1 84 474.61 6 ↓

Analogs

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Popular Name: [5-(4-chlorophenyl)-2-phenyl-pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone [5-(4-chlorophenyl)-2-phenyl-pyr…

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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) 3.85 12.77 -46.34 1 5 1 43 395.914 3 ↓
Hi High (pH 8-9.5) 3.85 10.6 -10.42 0 5 0 41 394.906 3 ↓

Analogs

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Popular Name: N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)thiazole-5-carboxamide N-[(4,5-dimethyl-1,2,4-triazol-3…

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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) 1.39 5.74 -15.69 1 7 0 82 343.412 5 ↓

Analogs

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Popular Name: N-(3-morpholinopropyl)-2-(m-tolyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine N-(3-morpholinopropyl)-2-(m-toly…

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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) 4.04 11.27 -11.47 1 7 0 68 402.502 6 ↓
Mid Mid (pH 6-8) 4.04 13.61 -48.1 2 7 1 69 403.51 6 ↓

Analogs

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Popular Name: N-(3-morpholinopropyl)-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine N-(3-morpholinopropyl)-2-phenyl-…

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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) 3.61 10.61 -11.55 1 7 0 68 388.475 6 ↓

Analogs

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Popular Name: (2,5-diphenylpyrazol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (2,5-diphenylpyrazol-3-yl)-(4-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) 3.17 12.26 -46.06 1 5 1 43 361.469 3 ↓
Hi High (pH 8-9.5) 3.17 10.08 -11.32 0 5 0 41 360.461 3 ↓

Analogs

25528263
25528263

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Popular Name: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-phenyl-1-(p-tolyl)pyrazole-4-carboxamide N-(imidazo[1,2-a]pyridin-2-ylmet…

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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) 3.90 12.49 -18.01 1 6 0 64 407.477 5 ↓
Mid Mid (pH 6-8) 3.90 12.94 -42.01 2 6 1 65 408.485 5 ↓

Analogs

19716483
19716483

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Popular Name: N-[(2R)-2-dimethylamino-3-methyl-butyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide N-[(2R)-2-dimethylamino-3-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) 3.00 9.53 -53.59 2 6 1 64 380.516 6 ↓
Hi High (pH 8-9.5) 3.00 7.17 -12.24 1 6 0 63 379.508 6 ↓

Analogs

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Popular Name: imidazo[1,2-a]pyridin-2-ylmethyl imidazo[1,2-a]pyridin-2-ylmethyl

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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 11.64 -12.17 0 5 0 57 383.86 5 ↓
Lo Low (pH 4.5-6) 4.96 12.05 -32.91 1 5 1 58 384.868 5 ↓

Analogs

12881067
12881067

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Popular Name: 3-[(2S)-1-[6-(4-methoxyphenyl)thieno[2,3-e]pyrimidin-4-yl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1, 3-[(2S)-1-[6-(4-methoxyphenyl)th…

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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) 4.30 11.5 -17.98 0 7 0 69 446.58 4 ↓

Analogs

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Popular Name: 1-[(5R)-5-[(2,3-dimethylimidazol-4-yl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piper 1-[(5R)-5-[(2,3-dimethylimidazol…

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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) 0.31 6.68 -77.72 4 7 2 82 386.544 4 ↓
Hi High (pH 8-9.5) 0.31 5.9 -13.62 2 7 0 79 384.528 4 ↓
Mid Mid (pH 6-8) 0.31 6.33 -39.07 3 7 1 80 385.536 4 ↓

Analogs

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Popular Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-diphenyl-pyrazole-4-carboxamide N-[(1-ethylpyrrolidin-2-yl)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) 3.25 0.81 -49.44 2 5 1 51 375.496 6 ↓

Analogs

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Popular Name: N-[1,1-dimethyl-2-(1-piperidyl)ethyl]-2-(2-methylpyrazol-3-yl)quinoline-4-carboxamide N-[1,1-dimethyl-2-(1-piperidyl)e…

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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) 3.33 10.95 -51.7 2 6 1 64 392.527 5 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiazole-5-carboxamide 2-(4-chlorophenyl)-4-methyl-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) 2.70 8.41 -12.22 1 6 0 73 361.858 4 ↓

Analogs

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Popular Name: 2-[1-(4-fluorophenyl)-5-methyl-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]quinoline-4-carboxamide 2-[1-(4-fluorophenyl)-5-methyl-p…

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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) 4.17 11.49 -13.61 1 6 0 73 440.478 5 ↓

Analogs

9596517
9596517

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Popular Name: (2,5-diphenylpyrazol-3-yl)-(4-ethylpiperazin-1-yl)methanone (2,5-diphenylpyrazol-3-yl)-(4-et…

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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) 3.28 9.43 -11.05 0 5 0 41 360.461 4 ↓

Analogs

18124029
18124029
8352264
8352264

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Popular Name: 1-phenyl-3-(p-tolyl)-N-([1,2,4]triazolo[4,5-a]pyridin-3-ylmethyl)pyrazole-4-carboxamide 1-phenyl-3-(p-tolyl)-N-([1,2,4]t…

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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) 3.24 12.34 -19.8 1 7 0 77 408.465 5 ↓

Analogs

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Popular Name: (3aR,6aS)-5-methyl-2-[[3-(m-tolyl)-1-(p-tolyl)pyrazol-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3, (3aR,6aS)-5-methyl-2-[[3-(m-toly…

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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 13.93 -45.69 1 4 1 26 387.551 4 ↓
Lo Low (pH 4.5-6) 4.43 14.91 -109.37 2 4 2 27 388.559 4 ↓

Analogs

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Popular Name: [methyl-(3-morpholinopropyl)BLAHyl] [methyl-(3-morpholinopropyl)BLAHyl]

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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) 2.01 10.74 -18.92 0 8 0 74 407.474 6 ↓

Analogs

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Popular Name: (4-methylpiperazin-1-yl)-[4-(4-methylpiperazin-1-yl)-2-(p-tolyl)pyrimidin-5-yl]methanone (4-methylpiperazin-1-yl)-[4-(4-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) 1.53 9.35 -37.31 1 7 1 57 395.531 3 ↓
Hi High (pH 8-9.5) 1.53 7 -8.47 0 7 0 56 394.523 3 ↓
Mid Mid (pH 6-8) 1.53 11.71 -91.84 2 7 2 58 396.539 3 ↓

Analogs

9596517
9596517

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Popular Name: (2,5-diphenylpyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone (2,5-diphenylpyrazol-3-yl)-(4-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) 2.90 8.64 -11.26 0 5 0 41 346.434 3 ↓
Mid Mid (pH 6-8) 2.90 10.98 -50.32 1 5 1 43 347.442 3 ↓