Details of the Drug

General Information of Drug (ID: DM2CUNP)

Drug Name

GBR-12289

Synonyms

GBR-12289; CHEMBL381386; BDBM50185251

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)

290.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H18N2O
IUPAC Name: 1-(1-methylimidazol-2-yl)-3,3-diphenylprop-2-en-1-ol
Canonical SMILES: CN1C=CN=C1C(C=C(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C19H18N2O/c1-21-13-12-20-19(21)18(22)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,18,22H,1H3
InChIKey: ZNOUJOFQAABUAP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J Med Chem. 2006 Apr 20;49(8):2417-30.