Details of the Drug

General Information of Drug (ID: DMG4MLA)

Drug Name

PMID23441572C24

Synonyms

GTPL8147; BDBM50427749

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

532.6

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C29H27F3N6O
IUPAC Name: 3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=CC5=NC=CN45
InChI: InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-33-18-27-34-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ABL messenger RNA (ABL mRNA)	TT6B75U	ABL1_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase ABL2 (ABL2)	TT1A6HL	ABL2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Rapid discovery of a novel series of Abl kinase inhibitors by application of an integrated microfluidic synthesis and screening platform. J Med Chem. 2013 Apr 11;56(7):3033-47.
2	Pharmaceutical Design And Development: A Molecular Biology Approach, T V Ramabhadran, 2005. Page(219).
3	Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9.
4	Discovery of Disubstituted Imidazo[4,5-b]pyridines and Purines as Potent TrkA Inhibitors. ACS Med Chem Lett. 2012 Jul 26;3(9):705-9.
5	Discovery of 5-(arenethynyl) hetero-monocyclic derivatives as potent inhibitors of BCR-ABL including the T315I gatekeeper mutant. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3743-8.
6	Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors. Nature. 2010 Jan 28;463(7280):501-6.