BMS-813160

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Synonyms
Status
Molecule Category Free-form
UNII 83U7957287

Structure

InChI Key CMVHFGNTABZQJU-HCXYKTFWSA-N
Smiles CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
InChI
InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40N8O2
Molecular Weight 484.65
AlogP 2.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 116.55
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 2 antagonist ANTAGONIST Other PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 9
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 0.8-45 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.8-6.2 - - 9
Mus musculus
- 45 - - -

Target Conservation

Protein: C-C chemokine receptor type 2
Description: C-C chemokine receptor type 2
Organism : Homo sapiens
P41597 ENSG00000121807
Protein: C-C chemokine receptor type 5
Description: C-C chemokine receptor type 5
Organism : Homo sapiens
P51681 ENSG00000160791

Cross References

Resources Reference
ChEMBL CHEMBL4594419
FDA SRS 83U7957287
PubChem 51039119
SureChEMBL SCHEMBL1554224
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