UCSF

ZINC04214886

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 29 No

Popular Name: Ascofuranon; Ascofuranone; Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-7-(tetrahydro-5,5-dimethyl-4-oxo-2-furanyl)-2,6-octadienyl)-, (S-(E,E))-; C23H29ClO5; LS-24951 Ascofuranon; Ascofuranone; Benza…

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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) 5.30 0.44 -10.47 2 5 0 83 420.933 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US3962455; WO1994004520A1; WO1999064560A1; WO2000053563A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80049-1-O C3H 10T1/2 (cluster #1 Of 1), Other Other 3200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80049 Z80049 C3H 10T1/2 3200 0.27 Functional ≤ 10μM

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