Details of the Drug

General Information of Drug (ID: DMN8M5P)

Drug Name
PD-168393
Synonyms
PD168393; 194423-15-9; pd 168393; PD-168393; UNII-3R996Y9T0I; 4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline; n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide; N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide; CHEMBL285063; 3R996Y9T0I; C17H13BrN4O; N-[4-(3-Bromo-phenylamino)-quinazolin-6-yl]-acrylamide; 2-Propenamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-; 2-Propenamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-; nchembio866-comp2; N-(4-((3-bromophenyl)amino)quinazolin-6-yl)acrylamide
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) 369.2
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13BrN4O
IUPAC Name
N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide
Canonical SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKey
HTUBKQUPEREOGA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4708
ChEBI ID
CHEMBL285063
CAS Number
194423-15-9
UNII
3R996Y9T0I
DrugBank ID
DB07662
TTD ID
D01VFR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD 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 [2]
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Gene/Protein Processing [3]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [4]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [4]
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 Tyrosine kinase inhibitors. 15. 4-(Phenylamino)quinazoline and 4-(phenylamino)pyrido[d]pyrimidine acrylamides as irreversible inhibitors of the ATP... J Med Chem. 1999 May 20;42(10):1803-15.
2 Structure-guided development of affinity probes for tyrosine kinases using chemical genetics. Nat Chem Biol. 2007 Apr;3(4):229-38.
3 Plant polyphenols regulate chemokine expression and tissue repair in human keratinocytes through interaction with cytoplasmic and nuclear components of epidermal growth factor receptor system. Antioxid Redox Signal. 2012 Feb 15;16(4):314-28. doi: 10.1089/ars.2011.4053. Epub 2011 Dec 1.
4 Resveratrol induces long-lasting IL-8 expression and peculiar EGFR activation/distribution in human keratinocytes: mechanisms and implications for skin administration. PLoS One. 2013;8(3):e59632. doi: 10.1371/journal.pone.0059632. Epub 2013 Mar 18.