Details of the Drug

General Information of Drug (ID: DMS30HQ)

Drug Name
4-(isoquinolin-5-yl)-N-o-tolylphthalazin-1-amine
Synonyms CHEMBL204220; 4-(isoquinolin-5-yl)-N-o-tolylphthalazin-1-amine; BDBM50179895
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 362.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H18N4
IUPAC Name
4-isoquinolin-5-yl-N-(2-methylphenyl)phthalazin-1-amine
Canonical SMILES
CC1=CC=CC=C1NC2=NN=C(C3=CC=CC=C32)C4=CC=CC5=C4C=CN=C5
InChI
InChI=1S/C24H18N4/c1-16-7-2-5-12-22(16)26-24-21-10-4-3-9-20(21)23(27-28-24)19-11-6-8-17-15-25-14-13-18(17)19/h2-15H,1H3,(H,26,28)
InChIKey
AQWOEJFWZLDYCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44409370
TTD ID
D03HTT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [1]
VEGFR1 messenger RNA (VEGFR1 mRNA) TT1VAUK VGFR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
VEGFR1 messenger RNA (VEGFR1 mRNA) DTT FLT1 1.64E-05 0.29 0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Arylphthalazines. Part 2: 1-(Isoquinolin-5-yl)-4-arylamino phthalazines as potent inhibitors of VEGF receptors I and II. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1579-81.