Details of the Drug

General Information of Drug (ID: DMGSUIV)

Drug Name
Pyridine derivative 2
Synonyms PMID28621580-Compound-US20130096136c42
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 563.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C31H25N5O4S
IUPAC Name
1-[[6-[7-[[2-(4-methoxyanilino)-1,3-benzoxazol-5-yl]oxy]thieno[3,2-b]pyridin-2-yl]pyridin-3-yl]methyl]pyrrolidin-2-one
Canonical SMILES
COC1=CC=C(C=C1)NC2=NC3=C(O2)C=CC(=C3)OC4=C5C(=NC=C4)C=C(S5)C6=NC=C(C=C6)CN7CCCC7=O
InChI
InChI=1S/C31H25N5O4S/c1-38-21-7-5-20(6-8-21)34-31-35-24-15-22(9-11-26(24)40-31)39-27-12-13-32-25-16-28(41-30(25)27)23-10-4-19(17-33-23)18-36-14-2-3-29(36)37/h4-13,15-17H,2-3,14,18H2,1H3,(H,34,35)
InChIKey
NMDJVUTXFINSAW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71522446
TTD ID
D01OEF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor A (VEGFA) TTOHSBA VEGFA_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
Vascular endothelial growth factor A (VEGFA) DTT VEGFA 3.61E-01 0.15 0.47
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 VEGFR-2 inhibitors and the therapeutic applications thereof: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Sep;27(9):987-1004.