Details of the Drug

General Information of Drug (ID: DMCQYBE)

Drug Name

ZK-136798

Synonyms

176175-63-6

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

519.7

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C35H37NO3
IUPAC Name: 4-[(1S,9S,11S,12R,15S,16R,24R)-12-hydroxy-12-[(E)-3-hydroxyprop-1-enyl]-11-methyl-21-oxo-5-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraenyl]benzonitrile
Canonical SMILES: C[C@]12C[C@H]3[C@H]4[C@@H]([C@@H]1CC[C@]2(/C=C/CO)O)CCC5=CC(=O)CC[C@]45CC6=C3C=CC(=C6)C7=CC=C(C=C7)C#N
InChI: InChI=1S/C35H37NO3/c1-33-20-30-28-9-7-24(23-5-3-22(21-36)4-6-23)17-25(28)19-34-14-11-27(38)18-26(34)8-10-29(32(30)34)31(33)12-15-35(33,39)13-2-16-37/h2-7,9,13,17-18,29-32,37,39H,8,10-12,14-16,19-20H2,1H3/b13-2+/t29-,30-,31+,32-,33+,34-,35+/m1/s1
InChIKey: QHTHVOAGHYSJSF-DVNFVMEUSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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	The antiovulatory activity of progesterone antagonists is not correlated to their antiprogestational potency in the rat. J Steroid Biochem Mol Biol. 1996 Sep;59(1):75-82.