UCSF

ZINC20723912

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2008 31 No

Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-3-methyl-1-(9H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-o (4R)-4-(3,4-dimethoxyphenyl)-3-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 7.47 -19.76 2 10 0 123 437.485 4 ↓
Ref Reference (pH 7) 1.13 9.1 -19.21 2 10 0 120 437.485 4 ↓
Hi High (pH 8-9.5) 1.31 6.97 -50.65 1 10 -1 122 436.477 4 ↓
Hi High (pH 8-9.5) 1.13 8.6 -45.41 1 10 -1 118 436.477 4 ↓
Mid Mid (pH 6-8) 1.13 9.02 -18.82 2 10 0 120 437.485 4 ↓
Mid Mid (pH 6-8) 1.31 7.45 -18.24 2 10 0 123 437.485 4 ↓

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )