BMS-681   

GtoPdb Ligand ID: 9430

Synonyms: compound 13d [PMID: 25893046]
Compound class: Synthetic organic
Comment: BMS-681 is an orthosteric antagonist of CC chemokine receptors 2 and 5 (CCR2 and CCR5) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 61.36
Molecular weight 491.29
XLogP 5.84
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCC1CC(CCC1N1CCC(C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C
Isomeric SMILES CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C
InChI InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
InChI Key NUJWKQSEJDYCDB-GNRVTEMESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
Synonyms
compound 13d [PMID: 25893046]
Database Links
ChEMBL Ligand CHEMBL3577945
GtoPdb PubChem SID 328083530
PubChem CID 68764898
RCSB PDB Ligand 73R
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SynPHARM 84094 (in complex with CCR2)