Details of the Drug

General Information of Drug (ID: DM5ECH2)

Drug Name
PMID25656651-Compound-11a
Indication
Disease Entry ICD 11 Status REF
Chronic myeloid leukaemia 2A20 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 547.1
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H31ClN8O3S
IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-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)NCCNCCCCCC(=O)NO)C
InChI
InChI=1S/C24H31ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13-14,26,36H,3-5,9-12H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31)
InChIKey
FVPJJDVBEPNQCD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24756907
ChEBI ID
CHEMBL3965755
TTD ID
D0Y4EU

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]
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.