Details of the Drug

General Information of Drug (ID: DM7Z2WV)

Drug Name

PMID17556356C1a

Synonyms

Inverse agonist; Indole compound 1a; GTPL2833; BDBM22420; DB06833

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

332.5

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C23H28N2
IUPAC Name: 1-cyclohexyl-N-[[1-(4-methylphenyl)indol-3-yl]methyl]methanamine
Canonical SMILES: CC1=CC=C(C=C1)N2C=C(C3=CC=CC=C32)CNCC4CCCCC4
InChI: InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
InChIKey: MMIJMYOYKAKQPN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen-related receptor-alpha (ESRRA)	TTPNQAC	ERR1_HUMAN	Antagonist	[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
Estrogen-related receptor-alpha (ESRRA)	DTT	ESRRA	9.34E-01	1.47E-02	0.06
Estrogen-related receptor-alpha (ESRRA)	DTT	ESRRA	2.09E-01	-0.07	-0.62

Molecular Expression Atlas (MEA)

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References

1	Crystal structure of human estrogen-related receptor alpha in complex with a synthetic inverse agonist reveals its novel molecular mechanism. J Biol Chem. 2007 Aug 10;282(32):23231-9.