UCSF

ZINC52828298

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2010 25 Yes

Popular Name: 4-[(1S)-1-[ethyl-[(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]amino]ethyl]benzonitrile 4-[(1S)-1-[ethyl-[(1-methyl-4-ox…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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 7.17 -15.66 1 7 0 91 336.399 5 ↓
Mid Mid (pH 6-8) 1.53 9.08 -64.29 2 7 1 92 337.407 5 ↓
Mid Mid (pH 6-8) 1.99 6.45 -50.86 1 7 0 95 336.399 5 ↓

Activity (Go SEA)

Rings

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

No pre-computed analogs available. Try a structural similarity search.