CEP-37440   

GtoPdb Ligand ID: 9698

Synonyms: CEP37440 [2] | compound 27b [PMID: 27527804]
Compound class: Synthetic organic
Comment: CEP-37440 is an orally available, dual focal adhesion kinase (FAK) and anaplastic lymphoma kinase (ALK) inhibitor [2]. The chemical structure is claimed in patent US20170369451 [1]. The compound is an oncology lead candidate [3].
Note that this entry has been updated to reflect an error in the article that initially attributed this chemical structure to the compound BMS-986165 (online corrected article [4], erratum described in [5]). The structure of BMS-986165 has not in fact been disclosed.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 114.88
Molecular weight 579.27
XLogP 3.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCN1CCN(CC1)C1CCCc2c(C1)ccc(c2OC)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
Isomeric SMILES OCCN1CCN(CC1)[C@H]1CCCc2c(C1)ccc(c2OC)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1
InChI Key BCSHRERPHLTPEE-NRFANRHFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[5-chloro-2-[[(6S)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
Synonyms
CEP37440 [2] | compound 27b [PMID: 27527804]
Database Links
GtoPdb PubChem SID 348353657
PubChem CID 71721648
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