APLAVIROC HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 04D148Z3VR

Structure
InChI Key QNNBMSGFNQRUEH-PQQSRXGVSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST C-C chemokine receptor type 5 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
- 6-34000 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor
- 30000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1668019
EPA CompTox DTXSID1047316
FDA SRS 04D148Z3VR
PubChem 6918686
SureChEMBL SCHEMBL4821965
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