compound 7 [PMID: 31381331]   Click here for help

GtoPdb Ligand ID: 10450

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 7 selectively inhibits αVβ6 integrin-mediated cell adhesion [1]. It was discovered in a medicinal chemistry effort to rationally design improved therapeutics for idiopathic pulmonary fibrosis (IPF).
Docking studies indicate that compound 7 binds in a pocket formed at the interface of the α and β integrin subunits. Since compound 7 is selective for β6-containing αV integrins we have recorded the binding data against the various β subunits tested, to make comparisons clearer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 82.35
Molecular weight 501.31
XLogP 3.25
No. Lipinski's rules broken 0
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Canonical SMILES [O-]C(=O)CC(c1cccc(c1)n1nc(cc1C)C)C[N+]1(C)CCC(C1)CCc1ccc2c(n1)NCCC2
Isomeric SMILES [O-]C(=O)C[C@@H](c1cccc(c1)n1nc(cc1C)C)C[N@@+]1(C)CC[C@H](C1)CCc1ccc2c(n1)NCCC2
InChI InChI=1S/C30H39N5O2/c1-21-16-22(2)34(33-21)28-8-4-6-25(17-28)26(18-29(36)37)20-35(3)15-13-23(19-35)9-11-27-12-10-24-7-5-14-31-30(24)32-27/h4,6,8,10,12,16-17,23,26H,5,7,9,11,13-15,18-20H2,1-3H3,(H-,31,32,36,37)/t23-,26-,35+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 385612210
PubChem CID 139030528
Search Google for chemical match using the InChIKey BXOSGYRJKCYDLH-YAYCEGLDSA-N
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UniChem Compound Search for chemical match using the InChIKey BXOSGYRJKCYDLH-YAYCEGLDSA-N
UniChem Connectivity Search for chemical match using the InChIKey BXOSGYRJKCYDLH-YAYCEGLDSA-N