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PD158780

CAT: 0931-T5410-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T5410-06Size:50 mg
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CAS Number
171179-06-9
Target
EGFR
Related Pathways
Angiogenesis, Tyrosine Kinase/Adaptors, JAK/STAT signaling
Purity
0.9916
Bioactivity
PD 158780 reversibly inhibits auto and transphosphorylation of all four members of the ErbB receptor superfamily: EGFR, ErbB2, ErbB3, and ErbB4 (IC50s: 8μM, 49 nM, 52 nM, and 52 nM in cell assay) .
Smiles
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
Molecular Formula
C14H12BrN5
Molecular Weight
330.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pd 158780

PD158780 is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a diamine, an aromatic amine, a member of bromobenzenes, a pyridopyrimidine and a secondary amino compound.

CAS Number171179-06-9
PubChem CID4707
IUPAC Name4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
Molecular FormulaC14H12BrN5
Molecular Weight330.18
XLogP3.4
Topological Polar Surface Area62.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity316
SMILES
CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pd 158780
CAS: 171179-06-9
CID: 4707
Formula: C14H12BrN5
MW: 330.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.18
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass329.02761
Monoisotopic Mass329.02761
Topological Polar Surface Area62.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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