| BioID | bio3265 |
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| Name | APLAVIROC HYDROCHLORIDE |
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| ChEMBL ID | CHEMBL1668019 |
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| Molecular Formula | C33H44ClN3O6 |
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| Molecular Weight | 614.18 |
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| Molecular Weight (Monoisotopic) | 577.3152 |
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| Type | Small molecule |
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| Max Phase | Phase 3 |
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| Target ID | Tar12 |
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| Target Name | Toll-like receptor 9 (TLR9) |
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| Synonyms | APLAVIROC HCL|APLAVIROC HYDROCHLORIDE|Aplaviroc hydrochloride|GW-873140A|GW873140A |
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| Smiles | 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 |
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| Inchi Key | QNNBMSGFNQRUEH-PQQSRXGVSA-N |
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| Molecular Species | ACID |
|---|
| Targets | 17.0 |
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| Bioactivities | 60.0 |
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| Np Likeness Score | -0.18 |
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| Records Key | ['6a', 'SID144210531', '6a', 'APLAVIROC HYDROCHLORIDE', 'APLAVIROC HYDROCHLORIDE'] |
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| Records Name | ['4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid hydrochloride', 'SID144210531', '4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl)phenoxy)benzoic acid hydrochloride', 'APLAVIROC HYDROCHLORIDE', 'APLAVIROC HYDROCHLORIDE'] |
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| Withdrawn Flag | False |
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| Orphan | 0 |
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