INCB-9471

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Synonyms
Status
Molecule Category Free-form
UNII C5D4W25708

Structure

InChI Key ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Smiles CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChI
InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H40F3N5O2
Molecular Weight 559.68
AlogP 4.82
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 61.8
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 5 antagonist ANTAGONIST PubMed PubMed
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
- 1.5-16 3.1 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-6.5 3.1 - -
Human immunodeficiency virus 1
- 0.16-0.36 - - -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1688243
DrugBank DB12960
FDA SRS C5D4W25708
PubChem 49871007
SureChEMBL SCHEMBL3676335
ZINC ZINC000043171152
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