finasteride   

GtoPdb Ligand ID: 6818

Synonyms: MK 906 | MK-906 | MK906 | Propecia® | Proscar®
finasteride is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Inhibits steroid 5-alpha-reductase 2
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 58.2
Molecular weight 372.28
XLogP 4.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C
Isomeric SMILES O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C)(C)C)C)C
InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
InChI Key DBEPLOCGEIEOCV-WSBQPABSSA-N
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Molecular structure representations generated using Open Babel