UCSF

ZINC44018286

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2010 43 No

Popular Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetrameth [(4E,6Z,8S,9S,10E,12S,13R,14S,16…

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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) 1.35 8.56 -63.13 3 12 -1 167 600.689 5 ↓
Mid Mid (pH 6-8) 1.98 6.01 -74.04 4 12 0 172 601.697 5 ↓
Mid Mid (pH 6-8) 1.35 7.34 -21.5 4 12 0 164 601.697 5 ↓
Lo Low (pH 4.5-6) 1.98 4.8 -43.28 5 12 1 169 602.705 5 ↓
Lo Low (pH 4.5-6) 0.46 7.23 -48.47 4 12 1 166 602.705 5 ↓

Activity (Go SEA)

ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 640 0.20 Functional ≤ 10μM

Rings

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

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