compound 25b [PMID: 22564207]   

GtoPdb Ligand ID: 8139

Compound class: Synthetic organic
Comment: Compound 25b is a potent and selective, orally available inhibitor of anaplastic lymphoma receptor tyrosine kinase (ALK) [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 114.63
Molecular weight 538.25
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c(ccc2c1CCC(CC2)N1CCOCC1)Nc1ncc(c(n1)NC1C2C=CC(C1C(=O)N)C2)Cl
Isomeric SMILES COc1c(ccc2c1CC[C@H](CC2)N1CCOCC1)Nc1ncc(c(n1)N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)Cl
InChI InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1
InChI Key LAJAFFLJAJMYLK-CVOKMOJFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Database Links
ChEMBL Ligand CHEMBL2064666
GtoPdb PubChem SID 249565819
PubChem CID 57325421
Search Google for chemical match using the InChIKey LAJAFFLJAJMYLK-CVOKMOJFSA-N
Search Google for chemicals with the same backbone LAJAFFLJAJMYLK
Search UniChem for chemical match using the InChIKey LAJAFFLJAJMYLK-CVOKMOJFSA-N
Search UniChem for chemicals with the same backbone LAJAFFLJAJMYLK