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Dacomitinib

CAT: 1568-C08807-04Size: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C08807-04Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1110813-31-4
Synonyms
PF299804, PF299
SKU
C08807-5mg
Target
EGFR
Applications
Protein Tyrosine Kinase
Smiles
COC1=C (C=C2C (=C1) N=CN=C2NC3=CC (=C (C=C3) F) Cl) NC (=O) C=CCN4CCCCC4
Molecular Formula
C24H25ClFN5O2
Additionnal Information
Dacomitinib is a potent, irreversible pan-ErbB inhibitor, mostly to EGFR with IC50 of 6 nM in a cell-free assay. Dacomitinib inhibits ERBB2 and ERBB4 with IC50 of 45.7 nM and 73.7 nM, respectively. Dacomitinib is effective against NSCLCs with EGFR or ERBB2 mutations as well as those harboring the EGFR T790M mutation. Dacomitinib inhibits cell growth and induces apoptosis. Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Dacomitinib

Dacomitinib is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of piperidines, a member of quinazolines, a secondary amino compound, a tertiary amino compound, an enamide, a member of monochlorobenzenes and a member of monofluorobenzenes.

CAS Number1110813-31-4
PubChem CID11511120
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.9
XLogP4.4
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity665
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4
InChI
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKey
LVXJQMNHJWSHET-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of Dacomitinib
CAS: 1110813-31-4
CID: 11511120
Formula: C24H25ClFN5O2
MW: 469.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.9
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass469.1680809
Monoisotopic Mass469.1680809
Topological Polar Surface Area79.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2483-01Dacomitinib
HY-13272R-01Dacomitinib (Standard)
HY-13272S3-01Dacomitinib-d10
MBS3612936-01Dacomitinib hydrate

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