UCSF

ZINC12222011

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 5th, 2008 26 Yes

Popular Name: 1-[(2S)-2-methyl-1-piperidyl]-3-[2-(3-pyridyl)pyrrolo[2,3-b]pyridin-1-yl]propan-1-one 1-[(2S)-2-methyl-1-piperidyl]-3-…

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) 2.79 -0.35 -10.32 0 5 0 51 348.45 4 ↓
Lo Low (pH 4.5-6) 2.79 -0.25 -37.5 1 5 1 52 349.458 4 ↓
Lo Low (pH 4.5-6) 2.79 -0.25 -43.53 1 5 1 52 349.458 4 ↓
Lo Low (pH 4.5-6) 2.79 -0.14 -85.63 2 5 2 54 350.466 4 ↓

Activity (Go SEA)

Rings

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