APLAVIROC HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 04D148Z3VR
EPA CompTox DTXSID1047316

Structure

InChI Key QNNBMSGFNQRUEH-PQQSRXGVSA-N
Smiles CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChI
InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H44ClN3O6
Molecular Weight 614.18
AlogP 4.58
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 119.41
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 42.0

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
- 5.623-46 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.623-46 - - -
Human immunodeficiency virus 1
- 0.4-0.6 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1668019
FDA SRS 04D148Z3VR
PubChem 6918686
SureChEMBL SCHEMBL4821965
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