UCSF

ZINC66124331

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 Yes

Popular Name: 7-[4-(dimethylamino)phenoxy]-4-(imidazol-1-ylmethyl)chromen-2-one 7-[4-(dimethylamino)phenoxy]-4-(…

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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) 3.43 12.75 -53.5 1 6 1 62 362.409 5 ↓
Mid Mid (pH 6-8) 3.43 12.22 -17.93 0 6 0 61 361.401 5 ↓
Lo Low (pH 4.5-6) 3.43 13.5 -97.86 2 6 0 63 363.417 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 81 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 81 0.37 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 81 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

Rings

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

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