DJK

N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE

Created:	2006-08-02
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	17

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Chemical Component Summary
Name	N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
Systematic Name (OpenEye OEToolkits)	N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]prop-2-enamide
Formula	C₁₇ H₁₃ Br N₄ O
Molecular Weight	369.215
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
SMILES	CACTVS	3.341	Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
SMILES	OpenEye OEToolkits	1.5.0	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
Canonical SMILES	CACTVS	3.341	Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
InChI	InChI	1.03	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	InChI	1.03	HTUBKQUPEREOGA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07662
Name	PD-168393
Groups	experimental
Description	PD-168393 is an epidermal growth factor receptor inhibitor.
Synonyms	PD-168393 4-[(3-bromophenyl)amino]-6-acrylamidoquinazoline
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	194423-15-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Proto-oncogene tyrosine-protein kinase Src	MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...	unknown
Epidermal growth factor receptor	MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682