General Information of Drug (ID: DMZGMQJ)

Drug Name
N-isopropyl estrone-16-methyl carboxamide
Synonyms SCHEMBL12379559
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H31NO3
IUPAC Name
2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-propan-2-ylacetamide
Canonical SMILES
CC(C)NC(=O)CC1CC2C3CCC4=C(C3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI
InChI=1S/C23H31NO3/c1-13(2)24-21(26)12-15-11-20-19-6-4-14-10-16(25)5-7-17(14)18(19)8-9-23(20,3)22(15)27/h5,7,10,13,15,18-20,25H,4,6,8-9,11-12H2,1-3H3,(H,24,26)/t15?,18?,19?,20?,23-/m0/s1
InChIKey
OHQDRZHZEKGJSZ-OOGUNDJRSA-N
Cross-matching ID
PubChem CID
44407487
TTD ID
D0M4SL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1. J Med Chem. 2006 Feb 23;49(4):1325-45.