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
- External Links
- ChemSpider
- 5293879
- ChEMBL
- CHEMBL1668019
- Wikipedia
- Aplaviroc
- Predicted Properties
Property Value Source Water Solubility 0.0233 mg/mL ALOGPS logP 3.77 ALOGPS logP 1.48 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.3 Chemaxon pKa (Strongest Basic) 7.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.41 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 159.43 m3·mol-1 Chemaxon Polarizability 63.41 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon