Details of the Drug

General Information of Drug (ID: DMQYRAB)

Drug Name

Rac-4'-(1-Imidazol-1-yl-propyl)-biphenyl-3,5-diol

Synonyms

CHEMBL565098; BDBM50295626

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)

294.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H18N2O2
IUPAC Name: 5-[4-(1-imidazol-1-ylpropyl)phenyl]benzene-1,3-diol
Canonical SMILES: CCC(C1=CC=C(C=C1)C2=CC(=CC(=C2)O)O)N3C=CN=C3
InChI: InChI=1S/C18H18N2O2/c1-2-18(20-8-7-19-12-20)14-5-3-13(4-6-14)15-9-16(21)11-17(22)10-15/h3-12,18,21-22H,2H2,1H3
InChIKey: VBHJJDVRMJRXQC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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References

1	Novel CYP17 inhibitors: synthesis, biological evaluation, structure-activity relationships and modelling of methoxy- and hydroxy-substituted methyl... Eur J Med Chem. 2009 Jul;44(7):2765-75.