Details of the Drug

General Information of Drug (ID: DMAYINQ)

Drug Name

PMID25656651-Compound-11c

Indication

Disease Entry	ICD 11	Status	REF
Chronic myeloid leukaemia	2A20	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

518

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C23H28ClN7O3S
IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[[7-(hydroxyamino)-7-oxoheptyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Canonical SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCCCCCC(=O)NO)C
InChI: InChI=1S/C23H28ClN7O3S/c1-14-8-7-9-16(24)21(14)30-22(33)17-13-26-23(35-17)29-19-12-18(27-15(2)28-19)25-11-6-4-3-5-10-20(32)31-34/h7-9,12-13,34H,3-6,10-11H2,1-2H3,(H,30,33)(H,31,32)(H2,25,26,27,28,29)
InChIKey: UHHSKEMLNIATAI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.