UCSF

ZINC40877622

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 27 No

Popular Name: N-[3-[(1S)-1-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide N-[3-[(1S)-1-[[3,4-dioxo-2-(4-py…

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) 0.46 2.03 -65.35 2 8 0 121 386.433 6 ↓
Hi High (pH 8-9.5) 2.33 -0.57 -52.8 2 8 -1 131 385.425 5 ↓
Mid Mid (pH 6-8) 1.70 1.06 -47.15 4 8 1 122 387.441 6 ↓
Mid Mid (pH 6-8) 0.46 1.55 -20.78 1 8 0 120 385.425 6 ↓
Mid Mid (pH 6-8) 0.46 1.6 -19.87 1 8 0 120 385.425 6 ↓
Mid Mid (pH 6-8) -0.03 1.23 -25.32 1 8 0 123 385.425 5 ↓
Mid Mid (pH 6-8) 0.46 2.08 -67.4 2 8 0 121 386.433 6 ↓
Mid Mid (pH 6-8) -0.03 1.17 -26.29 1 8 0 123 385.425 5 ↓
Lo Low (pH 4.5-6) 0.46 1.99 -69.48 3 8 0 119 387.441 6 ↓
Lo Low (pH 4.5-6) 2.33 -0.46 -128.35 5 8 2 127 388.449 5 ↓
Lo Low (pH 4.5-6) 0.46 2.05 -63.62 3 8 0 119 387.441 6 ↓

Activity (Go SEA)

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