Details of the Drug

General Information of Drug (ID: DMUI8RC)

Drug Name
N*4*-(3-Bromo-phenyl)-quinazoline-4,6-diamine
Synonyms
N4-(3-Bromophenyl)quinazoline-4,6-diamine; 169205-78-1; 4-N-(3-bromophenyl)quinazoline-4,6-diamine; CHEMBL52765; AK-25174; N4-(3-bromophenyl)-4,6-quinazolinediamine; 4,6-Quinazolinediamine, N4-(3-bromophenyl)-; C14H11BrN4; nchembio866-comp32; Anilinoquinazoline, 4b; AC1NS3N2; BDBM3294; SCHEMBL1417740; 4-Anilinoquinazoline deriv. 45; KS-00000HMR; CTK4D3225; DTXSID40416141; IZQHULBHKPGOAP-UHFFFAOYSA-N; MolPort-009-198-483; ZINC3815034; BCP18882; ANW-50332; AKOS013915836; 6-amino 4-(3-bromoanilino)quinazoline; GS-4221
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) 315.17
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H11BrN4
IUPAC Name
4-N-(3-bromophenyl)quinazoline-4,6-diamine
Canonical SMILES
C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
InChIKey
IZQHULBHKPGOAP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5328042
ChEBI ID
CHEMBL52765
CAS Number
169205-78-1
TTD ID
D0HM5W
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Synthesis of a prodrug designed to release multiple inhibitors of the epidermal growth factor receptor tyrosine kinase and an alkylating agent: a n... J Med Chem. 2003 Dec 4;46(25):5546-51.