Details of the Drug

General Information of Drug (ID: DMBCPKE)

Drug Name
ZK-114043
Synonyms 105120-95-4
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) 446.6
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H34O4
IUPAC Name
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
CC(=O)C1=CC=C(C=C1)[C@H]2C[C@]3([C@@H](CC[C@]3(/C=C\\CO)O)[C@H]4C2=C5CCC(=O)C=C5CC4)C
InChI
InChI=1S/C29H34O4/c1-18(31)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28,33)13-3-15-30)24-10-8-21-16-22(32)9-11-23(21)27(24)25/h3-7,13,16,24-26,30,33H,8-12,14-15,17H2,1-2H3/b13-3-/t24-,25+,26-,28-,29-/m0/s1
InChIKey
QRFXQUJABMFXNM-VRQKHSNCSA-N
Cross-matching ID
PubChem CID
9911439
TTD ID
D0VJ7A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Progesterone receptor (PGR) TTUV8G9 PRGR_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Progesterone receptor (PGR) DTT PGR 3.26E-38 -3.79 -2.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Progesterone inhibits glucocorticoid-dependent aromatase induction in human adipose fibroblasts. J Endocrinol. 1998 Sep;158(3):401-7.