BMS-817399

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Synonyms
Status
Molecule Category Free-form
UNII AKQ3X6FEH0

Structure

InChI Key GTDPZONCGOCXOD-JPYJTQIMSA-N
Smiles CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChI
InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H36ClN3O4
Molecular Weight 454.01
AlogP 2.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 101.9
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 1 antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 1-635 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 635 - - -
Homo sapiens
- 1-42 - - -

Target Conservation

Protein: C-C chemokine receptor type 1
Description: C-C chemokine receptor type 1
Organism : Homo sapiens
P32246 ENSG00000163823

Cross References

Resources Reference
ChEMBL CHEMBL3334824
DrugBank DB14941
FDA SRS AKQ3X6FEH0
Guide to Pharmacology 9497
PubChem 44537841
SureChEMBL SCHEMBL1604247
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