UCSF

ZINC20644062

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 27th, 2008 33 No

Popular Name: N-[3-(azepan-1-yl)propyl]-3-[(4-chlorophenyl)methyl]-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide N-[3-(azepan-1-yl)propyl]-3-[(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) 4.92 12.62 -73.53 2 6 0 68 485.053 7 ↓
Mid Mid (pH 6-8) 4.20 13.03 -56.63 3 6 1 71 486.061 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1410 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1410 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions

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

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