azalanstat   

GtoPdb Ligand ID: 8799

Synonyms: compound 1 [PMID: 8340925] | RS-21607197
Comment: Azalanstat (as compound 1) is reported as a competitive inhibitor of mammalian lanosterol 14-α-demethylase (CYP51A1) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 87.6
Molecular weight 429.13
XLogP 4.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ccc(cc1)SCC1COC(O1)(CCc1ccc(cc1)Cl)Cn1ccnc1
Isomeric SMILES Nc1ccc(cc1)SC[C@@H]1CO[C@](O1)(CCc1ccc(cc1)Cl)Cn1ccnc1
InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
InChI Key VYNIUBZKEWJOJP-UNMCSNQZSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
International Nonproprietary Names
INN number INN
7373 azalanstat
Synonyms
compound 1 [PMID: 8340925] | RS-21607197
Database Links
CAS Registry No. 143393-27-5
ChEMBL Ligand CHEMBL70611
GtoPdb PubChem SID 252827457
PubChem CID 60876
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