agerafenib   Click here for help

GtoPdb Ligand ID: 7880

Synonyms: AC013773 | CEP 32496 | CEP-32496 | CEP32496 | RXDX-105
Compound class: Synthetic organic
Comment: The discovery and synthesis of agerafenib (CEP-32496) is described in [2] where it is compound 40. Agerafenib is an orally bioavailable B-Raf proto-oncogene, serine/threonine kinase (BRAF) inhibitor with potential antineoplastic activity, which selectively inhibits the activity of the mutated form (V600E) of BRAF kinase [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 120.63
Molecular weight 517.16
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(ncnc2cc1OC)Oc1cccc(c1)NC(=O)Nc1noc(c1)C(C(F)(F)F)(C)C
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Oc1cccc(c1)NC(=O)Nc1noc(c1)C(C(F)(F)F)(C)C
InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
InChI Key DKNUPRMJNUQNHR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
International Nonproprietary Names Click here for help
INN number INN
10367 agerafenib
Synonyms Click here for help
AC013773 | CEP 32496 | CEP-32496 | CEP32496 | RXDX-105
Database Links Click here for help
CAS Registry No. 1188910-76-0
ChEMBL Ligand CHEMBL2029988
GtoPdb PubChem SID 223366209
PubChem CID 56846693
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