Basic information
- CAS
194423-15-9- Standard SMILES
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1- InChIKey
HTUBKQUPEREOGA-UHFFFAOYSA-N- Molecular formula
- C17H13BrN4O
- Average molar mass
- 369.2 g/mol
- Monoisotopic mass
- 368.02727
Overview
PD 168393 is a member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has a role as an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of acrylamides, a member of bromobenzenes, a member of quinazolines and a substituted aniline.
Names & identifiers
- Preferred name
- Pd 168393
- IUPAC
- N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide
- English name
- PD168393
- Molecular formula
- C17H13BrN4O
- Molecular weight
- 369.22
Names & synonyms
194423-15-9PD168393PD-1683934-[(3-Bromophenyl)amino]-6-acrylamidoquinazolinepd 168393n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide3R996Y9T0I2-Propenamide, N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-CHEBI:131504DTXSID802744442-Propenamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-4-((3-Bromophenyl)amino)-6-Acrylamidoquinazoline
Show more names
CS-2316PD168393 ，S7039PD168393 USP/EP/BPPD168393, 10 mM in DMSOPD 168393, EGFR inhibitor
N-(4-((3-bromophenyl)amino)quinazolin-6-yl)prop-2-enamideRefChem:858784DTXCID50225923N-(4-((3-bromophenyl)amino)quinazolin-6-yl)acrylamideN-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamideMFCD02179207BDBM4567CHEMBL285063
Database identifiers
- CAS
194423-15-9- PubChem CID
- 4708
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 433
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 279 ℃ · 279℃
- Boiling point
- 571.1 · 571.1±50.0 °C(Predicted)
- Density
- 1.558 · 1.558±0.06 g/cm3(Predicted)
- storage temp.
- room temp
- solubility
- 2 O; · insoluble in H2O; ≥1 mg/mL in EtOH with gentle warming and ultrasonic; ≥18.45 mg/mL in DMSO
- form
- powder
- pka
- 12.19 · 12.19±0.43(Predicted)
- color
- white to beige
- 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
- SMILES
- C(NC1C=CC2C(C=1)=C(NC1=CC=CC(Br)=C1)N=CN=2)(=O)C=C
- FDA UNII
- 3 R996Y9T0I · 3R996Y9T0I
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Applications
UsesPD 168393, is an irreversible epidermal growth factor receptor (EGFR) inhibitor.
UsesPD168393 has been used in the acute inhibition of ErbB4.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Related reactions
4 records
Compound notes
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