Details of the Drug

General Information of Drug (ID: DMDRYJ7)

Drug Name
N4-(3-methylphenyl)-4,6-quinazolinediamine
Synonyms
CHEMBL336113; Anilinoquinazoline, 4a; N4-(3-methylphenyl)-4,6-quinazolinediamine; 6-amino-4-[(3-methylphenyl)amino]quinazoline; SMA52; SCHEMBL159209; ZINC6328; SMA-52; NFBCSWGEYDCCDW-UHFFFAOYSA-N; BDBM50133384; AKOS013914431; N*4*-m-Tolyl-quinazoline-4,6-diamine; 153436-70-5; 6-amino-4-(3'-methylanilino)quinazoline; 6-amino-4-(3-methylphenylamino)-quinazoline; FT-0765557; 6-amino-4[(3-methylphenyl)amino]quinazoline
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) 250.3
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H14N4
IUPAC Name
4-N-(3-methylphenyl)quinazoline-4,6-diamine
Canonical SMILES
CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C15H14N4/c1-10-3-2-4-12(7-10)19-15-13-8-11(16)5-6-14(13)17-9-18-15/h2-9H,16H2,1H3,(H,17,18,19)
InChIKey
NFBCSWGEYDCCDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10220590
ChEBI ID
CHEMBL336113
TTD ID
D0X4UE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The combi-targeting concept: synthesis of stable nitrosoureas designed to inhibit the epidermal growth factor receptor (EGFR). J Med Chem. 2006 Jun 15;49(12):3544-52.