Details of the Drug

General Information of Drug (ID: DMGCAIO)

Drug Name

PMID25719566C7

Synonyms

GTPL8306; BDBM50078638

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)

358.4

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H18N8
IUPAC Name: 4-[5-(1-methylpyrazol-4-yl)-3-[2-(4-methyltriazol-1-yl)ethyl]imidazol-4-yl]benzonitrile
Canonical SMILES: CC1=CN(N=N1)CCN2C=NC(=C2C3=CC=C(C=C3)C#N)C4=CN(N=C4)C
InChI: InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
InChIKey: YPRKVQKJNRKXFN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain adjacent to zinc finger 2B (BAZ2B)	TT6K8YG	BAZ2B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure enabled design of BAZ2-ICR, a chemical probe targeting the bromodomains of BAZ2A and BAZ2B. J Med Chem. 2015 Mar 12;58(5):2553-9.