Details of the Drug

General Information of Drug (ID: DM4TX9O)

Drug Name
6-o-tolylquinazolin-2-amine
Synonyms 6-o-tolylquinazolin-2-amine; CHEMBL215952; SCHEMBL5494575; RAWAQXBVMDKSIO-UHFFFAOYSA-N; ZINC35049815
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): 0 Molecular Weight (mw) 235.28
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H13N3
IUPAC Name
6-(2-methylphenyl)quinazolin-2-amine
Canonical SMILES
CC1=CC=CC=C1C2=CC3=CN=C(N=C3C=C2)N
InChI
InChI=1S/C15H13N3/c1-10-4-2-3-5-13(10)11-6-7-14-12(8-11)9-17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)
InChIKey
RAWAQXBVMDKSIO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16086113
TTD ID
D09HXU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [1]
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of aminoquinazolines as potent, orally bioavailable inhibitors of Lck: synthesis, SAR, and in vivo anti-inflammatory activity. J Med Chem. 2006 Sep 21;49(19):5671-86.