BMS-741672   Click here for help

GtoPdb Ligand ID: 11598

Synonyms: BMS741672 | compound 1a [PMID: 34141082] | compound 7 [PMID: 30891130]
Compound class: Synthetic organic
Comment: BMS-741672 is a selective antagonist of CC chemokine receptor 2 (CCR2) [1]. It is ~700-fold selective for CCR2 vs. CCR5 in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 90.46
Molecular weight 506.26
XLogP 3.59
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C
Isomeric SMILES CC(=O)N[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/C25H33F3N6O2/c1-14(2)33(4)17-6-8-22(21(12-17)31-15(3)35)34-10-9-20(24(34)36)32-23-18-11-16(25(26,27)28)5-7-19(18)29-13-30-23/h5,7,11,13-14,17,20-22H,6,8-10,12H2,1-4H3,(H,31,35)(H,29,30,32)/t17-,20+,21-,22+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BMS741672 | compound 1a [PMID: 34141082] | compound 7 [PMID: 30891130]
Database Links Click here for help
Specialist databases
GPCRdb Ligand BMS-741672
Other databases
BindingDB Ligand 50509860
CAS Registry No. 1004757-96-3 (source: PubChem)
ChEMBL Ligand CHEMBL4442783
GtoPdb PubChem SID 442878632
PubChem CID 23725177
Search Google for chemical match using the InChIKey GVOISEJVFFIGQE-YCZSINBZSA-N
Search Google for chemicals with the same backbone GVOISEJVFFIGQE
UniChem Compound Search for chemical match using the InChIKey GVOISEJVFFIGQE-YCZSINBZSA-N
UniChem Connectivity Search for chemical match using the InChIKey GVOISEJVFFIGQE-YCZSINBZSA-N