BMS-1001   

GtoPdb Ligand ID: 10191

Synonyms: BMS1001 | Example 1001 [WO2015160641A2]
Compound class: Synthetic organic
Comment: BMS-1001 is a small molecule that disrupts the PD-1/PD-L1 immune checkpoint interaction from the same series as BMS-1166 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 130.27
Molecular weight 594.24
XLogP 5.24
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OCC(C(=O)O)NCc1cc(C)c(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
Isomeric SMILES OCC(C(=O)O)NCc1cc(C)c(cc1OCc1cccc(c1)C#N)OCc1cccc(c1C)c1ccc2c(c1)OCCO2
InChI InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)
InChI Key UWNXGZKSIKQKAH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Synonyms
BMS1001 | Example 1001 [WO2015160641A2]
Database Links
GtoPdb PubChem SID 381118901
PubChem CID 118435188
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