compound 3a [PMID: 15615534]

Ligand id: 8819

Name: compound 3a [PMID: 15615534]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 89.76
Molecular weight 483.28
XLogP 7.88
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Database Links
ChEMBL Ligand CHEMBL1627233
GtoPdb PubChem SID 252827476
PubChem CID 9982767
Search Google for chemical match using the InChIKey FANCTJAFZSYTIS-IQUVVAJASA-N
Search Google for chemicals with the same backbone FANCTJAFZSYTIS
Search UniChem for chemical match using the InChIKey FANCTJAFZSYTIS-IQUVVAJASA-N
Search UniChem for chemicals with the same backbone FANCTJAFZSYTIS
Comments
Compound 3a is a vitamin D analogue designed to be a less calcemic inhibitor of cytochrome P450 enyme CYP24A1 [1]. CYP24A1 regulates vitamin D levels and calcium homeostasis by initiating the degradation of physiologically active 1,25-dihydroxyvitamin D3 [2].