compound 15 [PMID: 24900237]   

GtoPdb Ligand ID: 8220

Compound class: Synthetic organic
Comment: Compound 15 is the lead compound identified in a medicinal chemistry study to identify orally available anaplastic lymphoma kinase (ALK) inhibitors with antitumor activity [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 122.47
Molecular weight 496.2
XLogP 2.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN1C(=O)CCCc2c1ccc(c2OC)Nc1ncc(c(n1)NC1C2C=CC(C1C(=O)N)C2)Cl
Isomeric SMILES CCN1C(=O)CCCc2c1ccc(c2OC)Nc1ncc(c(n1)N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)N)C2)Cl
InChI InChI=1S/C25H29ClN6O3/c1-3-32-18-10-9-17(22(35-2)15(18)5-4-6-19(32)33)29-25-28-12-16(26)24(31-25)30-21-14-8-7-13(11-14)20(21)23(27)34/h7-10,12-14,20-21H,3-6,11H2,1-2H3,(H2,27,34)(H2,28,29,30,31)/t13-,14+,20+,21-/m1/s1
InChI Key GLGNXYJARSMNGJ-VKTIVEEGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Database Links
BindingDB Ligand 50385590
ChEMBL Ligand CHEMBL2042829
GtoPdb PubChem SID 249565900
PubChem CID 25229528
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