Details of the Drug

General Information of Drug (ID: DM7AJER)

Drug Name

PMID25719566C1

Synonyms

GTPL8302; MolPort-016-611-562; ZINC65410133; BDBM50078632; MCULE-6970562839; 43C

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): 0

Molecular Weight (mw)

354.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H18N6
IUPAC Name: 4-[3-[2-(4-methyltriazol-1-yl)ethyl]-5-phenylimidazol-4-yl]benzonitrile
Canonical SMILES: CC1=CN(N=N1)CCN2C=NC(=C2C3=CC=C(C=C3)C#N)C4=CC=CC=C4
InChI: InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
InChIKey: OAPIWVHFYSEARE-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.