UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(2-pyridylmethoxy)phenyl]vinyl]-8-methyl-3H-quinazolin-4-one 2-[(Z)-1-chloro-2-[3,5-dimethyl-…

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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) 5.38 11.61 -16.95 1 5 0 68 431.923 5 ↓
Hi High (pH 8-9.5) 5.84 11.25 -44.5 0 5 -1 71 430.915 5 ↓

Analogs

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Popular Name: 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]quinazolin-4-ol 2-[[4-(4-fluorophenyl)piperazin-…

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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) 2.65 9.23 -61.23 2 5 1 53 339.394 3 ↓
Mid Mid (pH 6-8) 2.65 7.25 -11.64 1 5 0 52 338.386 3 ↓
Mid Mid (pH 6-8) 3.10 6.82 -48.35 1 5 0 57 338.386 3 ↓

Analogs

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Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxyquinazolin-6-yl)thiourea 1-(1,3-benzodioxol-5-ylmethyl)-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) 1.66 5.74 -19.41 3 7 0 88 354.391 5 ↓
Hi High (pH 8-9.5) 2.12 4.64 -62.44 2 7 -1 91 353.383 5 ↓

Analogs

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Popular Name: 2-[[4-(5-isopropylthiophene-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one 2-[[4-(5-isopropylthiophene-3-ca…

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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) 2.21 7.91 -17.11 1 6 0 69 396.516 4 ↓
Mid Mid (pH 6-8) 2.21 10.08 -60.7 2 6 1 70 397.524 4 ↓

Analogs

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Popular Name: 8-methyl-2-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]-3H-quinazolin-4-one 8-methyl-2-[[4-(2-oxo-3H-benzimi…

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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) 2.51 7.42 -31.29 2 7 0 87 389.459 3 ↓
Mid Mid (pH 6-8) 2.97 7.29 -51.14 2 7 0 91 389.459 3 ↓

Analogs

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Popular Name: 2-[[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]-3H-quinazolin-4-one 2-[[methyl-[3-(2,2,2-trifluoroet…

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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) 2.07 4.84 -24.31 1 5 0 58 329.322 8 ↓
Mid Mid (pH 6-8) 2.07 7.38 -54.9 2 5 1 59 330.33 8 ↓
Mid Mid (pH 6-8) 2.53 4.59 -50.85 1 5 0 63 329.322 8 ↓

Analogs

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Popular Name: 6-chloro-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-3H-quinazolin-4-one 6-chloro-2-[[(3-chlorophenyl)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) 3.60 7.24 -19.15 1 4 0 49 348.233 4 ↓
Mid Mid (pH 6-8) 4.06 9.06 -42.35 1 4 0 53 348.233 4 ↓
Mid Mid (pH 6-8) 3.60 10.09 -57.32 2 4 1 50 349.241 4 ↓

Analogs

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Popular Name: 2-[(Z)-2-(4-acetamidophenyl)-1-chloro-vinyl]-4-oxo-3H-quinazoline-7-carboxylic 2-[(Z)-2-(4-acetamidophenyl)-1-c…

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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 6.07 -61.64 2 7 -1 115 382.783 4 ↓
Mid Mid (pH 6-8) 3.31 5.77 -106.64 1 7 -2 118 381.775 4 ↓

Analogs

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Popular Name: 2-[[3-(1,3-benzoxazol-2-yl)propyl-methyl-amino]methyl]-3H-quinazolin-4-one 2-[[3-(1,3-benzoxazol-2-yl)propy…

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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 5.1 -27.93 1 6 0 75 348.406 6 ↓
Mid Mid (pH 6-8) 3.00 7.65 -58.21 2 6 1 76 349.414 6 ↓
Mid Mid (pH 6-8) 3.46 5 -53.68 1 6 0 79 348.406 6 ↓

Analogs

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Popular Name: [2-oxo-2-[4-(2-pyridyl)piperazin-1-yl]ethyl] [2-oxo-2-[4-(2-pyridyl)piperazin…

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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) 1.20 9.32 -59.56 1 9 1 99 436.492 7 ↓
Mid Mid (pH 6-8) 1.20 9.04 -30.25 0 9 0 98 435.484 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) 3.71 6.86 -24.33 2 8 0 104 482.846 8 ↓
Hi High (pH 8-9.5) 4.17 6.35 -47.31 1 8 -1 107 481.838 8 ↓
Hi High (pH 8-9.5) 3.99 6.14 -51.4 1 8 -1 115 481.838 8 ↓

Analogs

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Popular Name: 7-chloro-2-[[(2,3-dimethoxyphenyl)methyl-methyl-amino]methyl]-3H-quinazolin-4-one 7-chloro-2-[[(2,3-dimethoxypheny…

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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) 2.77 6.16 -16.57 1 6 0 67 373.84 6 ↓
Hi High (pH 8-9.5) 3.22 4 -47.12 0 6 -1 71 372.832 6 ↓
Mid Mid (pH 6-8) 3.22 7.98 -38.28 1 6 0 72 373.84 6 ↓

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) 2.34 6.36 -16.95 1 8 0 88 422.485 7 ↓
Mid Mid (pH 6-8) 2.34 9.7 -53.62 2 8 1 89 423.493 7 ↓
Mid Mid (pH 6-8) 2.80 8.66 -37.55 1 8 0 92 422.485 7 ↓

Analogs

16559026
16559026

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Popular Name: 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methyl-amino]-N-(4-morpholinophenyl)acetamide 2-[(6,7-dimethoxy-4-oxo-3H-quina…

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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) 1.64 4.31 -35.15 2 10 0 109 467.526 8 ↓
Mid Mid (pH 6-8) 2.09 4.14 -56.3 2 10 0 113 467.526 8 ↓
Mid Mid (pH 6-8) 1.64 6.79 -64.4 3 10 1 110 468.534 8 ↓

Analogs

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Popular Name: 1-[1-(5-tert-butyl-3-methyl-furan-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-6-chloro-2-methyl-quinazo 1-[1-(5-tert-butyl-3-methyl-fura…

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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) 4.82 11.27 -18.37 0 6 0 68 439.943 3 ↓

Analogs

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Popular Name: 6-chloro-2-methyl-1-[1-(2-thienylmethyl)-3,6-dihydro-2H-pyridin-4-yl]quinazolin-4-one 6-chloro-2-methyl-1-[1-(2-thieny…

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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) 3.50 8.21 -15.8 0 4 0 38 371.893 3 ↓
Mid Mid (pH 6-8) 3.50 10.5 -70.09 1 4 1 39 372.901 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 8.59 -19.19 0 6 0 64 375.856 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-[methyl(3-phenylpropyl)amino]ethyl]-3H-quinazolin-4-one 2-[(1S)-1-[methyl(3-phenylpropyl…

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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 8.38 -20.53 1 4 0 49 321.424 6 ↓
Mid Mid (pH 6-8) 3.77 10.84 -48.05 2 4 1 50 322.432 6 ↓

Analogs

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Popular Name: 2-[(1R)-1-[methyl(3-phenylpropyl)amino]ethyl]-3H-quinazolin-4-one 2-[(1R)-1-[methyl(3-phenylpropyl…

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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 8.42 -20.24 1 4 0 49 321.424 6 ↓
Mid Mid (pH 6-8) 3.77 10.82 -48.02 2 4 1 50 322.432 6 ↓

Analogs

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Popular Name: N-carbamoyl-3-[isopropyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide N-carbamoyl-3-[isopropyl-[(4-oxo…

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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) 0.22 1.52 -29.52 4 8 0 121 331.376 6 ↓
Mid Mid (pH 6-8) 0.68 1.06 -57.06 4 8 0 125 331.376 6 ↓
Mid Mid (pH 6-8) 0.22 3.87 -61.95 5 8 1 122 332.384 6 ↓

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) 1.36 5.91 -25.15 1 8 0 94 377.441 11 ↓
Mid Mid (pH 6-8) 1.36 8.5 -56.54 2 8 1 95 378.449 11 ↓

Analogs

23299937
23299937

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Popular Name: N-cyclopropyl-N-ethyl-2-[isopropyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[isoprop…

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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) 1.66 6.54 -31.05 1 6 0 69 342.443 7 ↓
Mid Mid (pH 6-8) 1.66 8.7 -49.54 2 6 1 70 343.451 7 ↓
Mid Mid (pH 6-8) 2.12 5.95 -48.06 1 6 0 74 342.443 7 ↓

Analogs

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Popular Name: 2-phenyl-1-[2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one 2-phenyl-1-[2-(4-phenylpiperazin…

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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) 4.79 12.76 -69.94 1 5 1 43 411.529 5 ↓
Mid Mid (pH 6-8) 4.79 10.53 -19.15 0 5 0 41 410.521 5 ↓

Analogs

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Popular Name: 2-[[[(1S)-1-(3-thienyl)ethyl]amino]methyl]-3H-quinazolin-4-one 2-[[[(1S)-1-(3-thienyl)ethyl]ami…

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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) 2.19 4.81 -19.5 2 4 0 58 285.372 4 ↓
Mid Mid (pH 6-8) 2.19 6.48 -52.72 3 4 1 62 286.38 4 ↓

Analogs

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Popular Name: 2-[[[(1R)-1-(3-thienyl)ethyl]amino]methyl]-3H-quinazolin-4-one 2-[[[(1R)-1-(3-thienyl)ethyl]ami…

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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) 2.19 4.86 -20.46 2 4 0 58 285.372 4 ↓
Mid Mid (pH 6-8) 2.19 6.47 -52.75 3 4 1 62 286.38 4 ↓

Analogs

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Popular Name: 2-[[[(2S)-3-[(1R)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-methyl-amino]methyl]quinazolin-4-ol 2-[[[(2S)-3-[(1R)-1-(4-chlorophe…

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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) 2.87 5.73 -23.5 2 6 0 78 401.894 8 ↓
Mid Mid (pH 6-8) 2.87 8.26 -54.43 3 6 1 80 402.902 8 ↓
Mid Mid (pH 6-8) 3.33 5.46 -55.76 2 6 0 83 401.894 8 ↓

Analogs

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Popular Name: 2-[[[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-methyl-amino]methyl]quinazolin-4-ol 2-[[[(2S)-3-[(1S)-1-(4-chlorophe…

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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) 2.87 5.75 -22.96 2 6 0 78 401.894 8 ↓
Mid Mid (pH 6-8) 3.33 5.49 -55.63 2 6 0 83 401.894 8 ↓
Mid Mid (pH 6-8) 2.87 8.29 -54.07 3 6 1 80 402.902 8 ↓

Analogs

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Popular Name: 2-[[[(2R)-3-[(1R)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-methyl-amino]methyl]quinazolin-4-ol 2-[[[(2R)-3-[(1R)-1-(4-chlorophe…

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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) 2.87 5.7 -22.97 2 6 0 78 401.894 8 ↓
Mid Mid (pH 6-8) 3.33 5.57 -50.84 2 6 0 83 401.894 8 ↓
Mid Mid (pH 6-8) 2.87 8.27 -54 3 6 1 80 402.902 8 ↓

Analogs

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Popular Name: 2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxy-propyl]-methyl-amino]methyl]quinazolin-4-ol 2-[[[(2R)-3-[(1S)-1-(4-chlorophe…

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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) 2.87 5.73 -23.49 2 6 0 78 401.894 8 ↓
Mid Mid (pH 6-8) 3.33 5.59 -50.74 2 6 0 83 401.894 8 ↓
Mid Mid (pH 6-8) 2.87 8.29 -54.34 3 6 1 80 402.902 8 ↓

Analogs

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Popular Name: 6,7-dimethoxy-2-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one 6,7-dimethoxy-2-[[4-[5-(trifluor…

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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) 2.11 8.84 -63.78 2 8 1 85 450.441 6 ↓
Mid Mid (pH 6-8) 2.11 5.6 -14.45 1 8 0 84 449.433 6 ↓
Mid Mid (pH 6-8) 2.10 9.03 -60.73 2 8 1 85 450.441 6 ↓

Analogs

3410044
3410044
5894358
5894358

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Popular Name: 3-(4-keto-1-methyl-quinazolin-2-yl)propionic-acid-[2-(3,5-dimethoxyanilino)-2-keto-ethyl]-ester 3-(4-keto-1-methyl-quinazolin-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) 2.01 -0.37 -30.58 1 9 0 108 425.441 9 ↓

Analogs

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Popular Name: 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-amino]-N-(4-sulfamoylphenyl)acetamide 2-[(6,7-dimethoxy-4-oxo-3H-quina…

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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) 0.76 0.05 -34.57 4 11 0 157 475.527 9 ↓
Mid Mid (pH 6-8) 1.21 -0.15 -62.2 4 11 0 161 475.527 9 ↓

Analogs

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Popular Name: 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-amino]-N-(3-sulfamoylphenyl)acetamide 2-[(6,7-dimethoxy-4-oxo-3H-quina…

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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) 0.73 0.03 -32.1 4 11 0 157 475.527 9 ↓
Mid Mid (pH 6-8) 1.19 -0.16 -59.97 4 11 0 161 475.527 9 ↓

Analogs

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Popular Name: 2-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-isopropyl-amino]methyl]-3H-quinazolin-4-one 2-[[(5-cyclopropyl-1,2,4-oxadiaz…

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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) 1.41 4.9 -27.56 1 7 0 88 339.399 6 ↓
Mid Mid (pH 6-8) 1.87 4.08 -45.09 1 7 0 92 339.399 6 ↓
Mid Mid (pH 6-8) 1.41 6.82 -46.93 2 7 1 89 340.407 6 ↓

Analogs

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Popular Name: N-[(3R)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3R)-1-[(4-oxo-3H-quinazolin-…

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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) 0.44 0.78 -27.1 2 7 0 95 336.417 4 ↓
Mid Mid (pH 6-8) 0.44 3.24 -59.6 3 7 1 96 337.425 4 ↓
Mid Mid (pH 6-8) 0.90 0.65 -52.54 2 7 0 99 336.417 4 ↓

Analogs

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Popular Name: N-[(3S)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(4-oxo-3H-quinazolin-…

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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) 0.44 0.84 -28.71 2 7 0 95 336.417 4 ↓
Mid Mid (pH 6-8) 0.44 3.29 -65.11 3 7 1 96 337.425 4 ↓
Mid Mid (pH 6-8) 0.90 0.54 -55.49 2 7 0 99 336.417 4 ↓

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) 2.59 3.89 -17.88 2 7 0 102 326.308 4 ↓
Hi High (pH 8-9.5) 3.04 2.6 -45.42 1 7 -1 105 325.3 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-[[(1R)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one 2-[(1S)-1-[[(1R)-1-methyl-2-(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) 1.99 5.04 -18.19 2 6 0 76 311.389 5 ↓
Mid Mid (pH 6-8) 1.99 7.07 -48.45 3 6 1 80 312.397 5 ↓

Analogs

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Popular Name: 2-[(1S)-1-[[(1S)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one 2-[(1S)-1-[[(1S)-1-methyl-2-(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) 1.99 5.4 -21.89 2 6 0 76 311.389 5 ↓
Mid Mid (pH 6-8) 1.99 6.99 -42.58 3 6 1 80 312.397 5 ↓

Analogs

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Popular Name: 2-[(1R)-1-[[(1R)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one 2-[(1R)-1-[[(1R)-1-methyl-2-(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) 1.99 5.13 -17.84 2 6 0 76 311.389 5 ↓
Mid Mid (pH 6-8) 1.99 6.76 -46.12 3 6 1 80 312.397 5 ↓

Analogs

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Popular Name: 2-[(1R)-1-[[(1S)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one 2-[(1R)-1-[[(1S)-1-methyl-2-(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) 1.99 5.47 -20.44 2 6 0 76 311.389 5 ↓
Mid Mid (pH 6-8) 1.99 7.27 -42.57 3 6 1 80 312.397 5 ↓

Analogs

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Popular Name: 2-cyclopentyl-N-[1-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-4-piperidyl]acetamide 2-cyclopentyl-N-[1-[(1S)-1-(4-ox…

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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 6.82 -20.99 2 6 0 78 382.508 5 ↓
Mid Mid (pH 6-8) 3.00 9.22 -49.4 3 6 1 79 383.516 5 ↓

Analogs

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Popular Name: 2-cyclopentyl-N-[1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-4-piperidyl]acetamide 2-cyclopentyl-N-[1-[(1R)-1-(4-ox…

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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 6.78 -24.54 2 6 0 78 382.508 5 ↓
Mid Mid (pH 6-8) 3.00 9.23 -51.3 3 6 1 79 383.516 5 ↓

Analogs

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Popular Name: 2-[(1S)-1-[(3R)-3-ethylsulfanylazepan-1-yl]ethyl]-3H-quinazolin-4-one 2-[(1S)-1-[(3R)-3-ethylsulfanyla…

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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 7.46 -17.5 1 4 0 49 331.485 4 ↓
Mid Mid (pH 6-8) 3.25 9.71 -41.86 2 4 1 50 332.493 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-[(3S)-3-ethylsulfanylazepan-1-yl]ethyl]-3H-quinazolin-4-one 2-[(1S)-1-[(3S)-3-ethylsulfanyla…

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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 7.84 -21.14 1 4 0 49 331.485 4 ↓
Mid Mid (pH 6-8) 3.25 10.07 -42.36 2 4 1 50 332.493 4 ↓

Analogs

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Popular Name: 2-[[methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-3H-quinazolin-4-one 2-[[methyl-[3-(2-oxopyrrolidin-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) 0.92 5.41 -27.1 1 6 0 69 314.389 6 ↓
Mid Mid (pH 6-8) 1.38 5.32 -52.21 1 6 0 74 314.389 6 ↓
Mid Mid (pH 6-8) 0.92 7.97 -55.1 2 6 1 70 315.397 6 ↓

Analogs

35797565
35797565

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Popular Name: N-[2-[isopropyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]methanesulfonamide N-[2-[isopropyl-[(4-oxo-3H-quina…

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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) 0.73 0.54 -27.47 2 7 0 95 338.433 7 ↓
Mid Mid (pH 6-8) 1.18 0.11 -52.55 2 7 0 99 338.433 7 ↓
Mid Mid (pH 6-8) 0.73 2.9 -59.15 3 7 1 96 339.441 7 ↓

Analogs

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Popular Name: 6-chloro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3H-quinazolin-4-one 6-chloro-2-[[methyl-[2-(methylam…

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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) 1.33 3.33 -56.74 3 5 1 66 281.767 5 ↓
Hi High (pH 8-9.5) 1.79 1.62 -43.39 2 5 0 65 280.759 5 ↓
Lo Low (pH 4.5-6) 1.33 5.86 -132.59 4 5 2 67 282.775 5 ↓

Analogs

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Popular Name: 2-[[cyclopropyl(2-furylmethyl)amino]methyl]-3H-quinazolin-4-one 2-[[cyclopropyl(2-furylmethyl)am…

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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) 1.92 5.57 -24.15 1 5 0 62 295.342 5 ↓
Mid Mid (pH 6-8) 2.37 5.83 -45.78 1 5 0 66 295.342 5 ↓

Analogs

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Popular Name: 2-[(p-tolylmethylamino)methyl]-3H-quinazolin-4-one 2-[(p-tolylmethylamino)methyl]-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) 2.50 6.27 -10.35 2 4 0 58 279.343 4 ↓
Mid Mid (pH 6-8) 2.50 7.62 -55.55 3 4 1 62 280.351 4 ↓
Mid Mid (pH 6-8) 2.95 5.04 -48.18 2 4 0 65 279.343 4 ↓

Parameters Provided:

ring.id = 12265
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 = 12265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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