Details of the Drug

General Information of Drug (ID: DM5F8J1)

Drug Name
Indol-5-ol derivative 1
Synonyms PMID25656651-Compound-41
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 480.5
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H26F2N8O
IUPAC Name
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
Canonical SMILES
CC1=CC2=C(C(=CC(=C2N1)F)OC3=NC(=CC(=N3)N4CCN(CC4)C)NC5=NNC(=C5)C6CC6)F
InChI
InChI=1S/C24H26F2N8O/c1-13-9-15-22(26)18(10-16(25)23(15)27-13)35-24-29-19(28-20-11-17(31-32-20)14-3-4-14)12-21(30-24)34-7-5-33(2)6-8-34/h9-12,14,27H,3-8H2,1-2H3,(H2,28,29,30,31,32)
InChIKey
UUZGSTUXCIFCOJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74221651
TTD ID
D0F4AW

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.