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Name | aplaviroc |
---|---|
Molecular formula | C33H43N3O6 |
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 |
Molecular weight | 577.722 |
Hydrogen bond acceptor | 7 |
Hydrogen bond donor | 3 |
XlogP | 3.1 |
Synonyms | NCGC00247933-01 UNII-98B425P30V 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid 98B425P30V BCP22462 [ Show all ] |
Inchi Key | GWNOTCOIYUNTQP-FQLXRVMXSA-N |
Inchi ID | 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 |
PubChem CID | 3001322 |
ChEMBL | CHEMBL1255794 |
IUPHAR | 805 |
BindingDB | 50336345 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
107080 | C-C chemokine receptor type 5 | P51681 | CCR5 | Homo sapiens (Human) | 352 |
107081 | C-C chemokine receptor type 5 | Q1ZY22 | CCR5 | Oryctolagus cuniculus (Rabbit) | 352 |
107082 | C-C chemokine receptor type 5 | O08556 | Ccr5 | Rattus norvegicus (Rat) | 354 |
107083 | C-X-C chemokine receptor type 4 | P61073 | CXCR4 | Homo sapiens (Human) | 352 |
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