Details of the Drug

General Information of Drug (ID: DMABZH6)

Drug Name

PMID21561767C8h

Synonyms

GTPL8170; BDBM50345579

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): 1

Molecular Weight (mw)

582.6

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H33F3N6O3
IUPAC Name: 5-[2-[5-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N,1-dimethylimidazole-2-carboxamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)CCO)C(F)(F)F)C#CC4=CN=C(N4C)C(=O)NC
InChI: InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
InChIKey: SUXYGJZMCWKJJI-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]
Angiopoietin 1 receptor (TEK)	TT9VGXW	TIE2_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 2 (EPHA2)	TTRJB2G	EPHA2_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 3 (EPHA3)	TTHS2LR	EPHA3_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 7 (EPHA7)	TTAHTVG	EPHA7_HUMAN	Inhibitor	[1]
Platelet-derived growth factor receptor alpha (PDGFRA)	TT8FYO9	PGFRA_HUMAN	Inhibitor	[1]
Proto-oncogene c-Ret (RET)	TT4DXQT	RET_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
Proto-oncogene c-Ret (RET)	DTT	RET	9.18E-01	-0.36	-0.48

Molecular Expression Atlas (MEA)

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References

1	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.