Details of the Drug

General Information of Drug (ID: DMX3VCO)

Drug Name
6,6-fused nitrogenous heterocyclic compound 3
Synonyms PMID25656651-Compound-32c
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H17F4N3O2
IUPAC Name
(1S,2S)-2-fluoro-N-[7-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
Canonical SMILES
CC1=CC(=NC=C1C2=CC3=CN=C(C=C3C=C2)NC(=O)[C@@H]4C[C@@H]4F)[C@@H](C(F)(F)F)O
InChI
InChI=1S/C21H17F4N3O2/c1-10-4-17(19(29)21(23,24)25)26-9-15(10)12-3-2-11-6-18(27-8-13(11)5-12)28-20(30)14-7-16(14)22/h2-6,8-9,14,16,19,29H,7H2,1H3,(H,27,28,30)/t14-,16+,19+/m1/s1
InChIKey
LTXJULOSIPKSDB-ALKREAHSSA-N
Cross-matching ID
PubChem CID
71140595
TTD ID
D0XL1M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 6.28E-04 0.33 2.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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