Aplaviroc hydrochlorideProduct ingredient for Aplaviroc

Name
Aplaviroc hydrochloride
Drug Entry
Aplaviroc

A spiro-diketo-piperazine; a potent noncompetitive allosteric antagonist of the CCR5 receptor with concomitantly potent antiviral effects for HIV-1.

Accession Number
DBSALT002796
Structure
Synonyms
Aplaviroc HCl
External IDs
GW-873140A / GW873140A
UNII
04D148Z3VR
CAS Number
461023-63-2
Weight
Average: 614.18
Monoisotopic: 613.2918638
Chemical Formula
C33H44ClN3O6
InChI Key
QNNBMSGFNQRUEH-PQQSRXGVSA-N
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
IUPAC Name
4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid hydrochloride
SMILES
Cl.[H][C@@]1(NC(=O)C2(CCN(CC3=CC=C(OC4=CC=C(C=C4)C(O)=O)C=C3)CC2)N(CCCC)C1=O)[C@H](O)C1CCCCC1
ChemSpider
5293879
ChEMBL
CHEMBL1668019
Wikipedia
Aplaviroc
Predicted Properties
PropertyValueSource
Water Solubility0.0233 mg/mLALOGPS
logP3.77ALOGPS
logP1.48Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.3Chemaxon
pKa (Strongest Basic)7.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area119.41 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity159.43 m3·mol-1Chemaxon
Polarizability63.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon