Details of the Drug

General Information of Drug (ID: DMVZW92)

Drug Name

Epierenone

Synonyms

epierenone; CHEMBL237122; SCHEMBL13806060

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

414.5

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H30O6
IUPAC Name: methyl (2S,4R,5R,6R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
Canonical SMILES: C[C@]12CCC(=O)C=C1C[C@H](C3C2[C@H]4[C@H](O4)[C@]5(C3CC[C@@]56CCC(=O)O6)C)C(=O)OC
InChI: InChI=1S/C24H30O6/c1-22-7-4-13(25)10-12(22)11-14(21(27)28-3)17-15-5-8-24(9-6-16(26)30-24)23(15,2)20-19(29-20)18(17)22/h10,14-15,17-20H,4-9,11H2,1-3H3/t14-,15?,17?,18?,19+,20+,22+,23-,24-/m1/s1
InChIKey: QBIRIYASLUPKQB-CBHLJOAQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor messenger RNA (AR mRNA)	TTKPW01	ANDR_HUMAN	Inhibitor	[1]
Glucocorticoid receptor messenger RNA (GCR mRNA)	TTOZRK6	GCR_HUMAN	Inhibitor	[1]
Mineralocorticoid receptor (MR)	TT26PHO	MCR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Glucocorticoid receptor messenger RNA (GCR mRNA)	DTT	NR3C1	3.19E-02	0.54	1.67
Mineralocorticoid receptor (MR)	DTT	NR3C2	7.31E-01	-5.31E-04	-1.53E-03

Molecular Expression Atlas (MEA)

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References

1	(S)-N-{3-[1-cyclopropyl-1-(2,4-difluoro-phenyl)-ethyl]-1H-indol-7-yl}-methanesulfonamide: a potent, nonsteroidal, functional antagonist of the mine... J Med Chem. 2007 Dec 27;50(26):6443-5.