APLAVIROC

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 98B425P30V

Structure
InChI Key GWNOTCOIYUNTQP-FQLXRVMXSA-N
Smile CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
InChI
InChI=1S/C33H43N3O6/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)/t28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H43N3O6
Molecular Weight 577.72
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

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
- 0 3 - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1255794
DrugBank DB06497
EPA CompTox DTXSID6047317
FDA SRS 98B425P30V
Guide to Pharmacology 805
PubChem 3001322
SureChEMBL SCHEMBL4577096
ZINC ZINC000003990418
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