Details of the Drug

General Information of Drug (ID: DM48ELZ)

Drug Name
MK-386
Synonyms CHEMBL25448; MK-386
Indication
Disease Entry ICD 11 Status REF
Acne vulgaris ED80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 415.7
Logarithm of the Partition Coefficient (xlogp) 8.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C28H49NO
IUPAC Name
(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
Canonical SMILES
C[C@H]1C[C@@H]2[C@](CCC(=O)N2C)([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19-,20+,21-,22+,23+,24-,26+,27-,28-/m1/s1
InChIKey
XUTZDXHKQDPUMA-MVJJLJOTSA-N
Cross-matching ID
PubChem CID
9888107
CAS Number
158493-17-5
TTD ID
D0C1SI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 5-alpha-reductase 1 (SRD5A1) TTTU72V S5A1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006173)
2 Synthesis of 8-chloro-benzo[c]quinolizin-3-ones as potent and selective inhibitors of human steroid 5alpha-reductase 1. Bioorg Med Chem Lett. 2000 Feb 21;10(4):353-6.