ID: ALA2070517
Chembl Id: CHEMBL2070517
PubChem CID: 57523191
Max Phase: Preclinical
Molecular Formula: C24H37N2O11P
Molecular Weight: 560.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OP(=O)(O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C24H37N2O11P/c1-14(28)25-19-21(20(29)18(13-27)34-23(19)31)37-38(32,36-16-10-8-15(33-5)9-11-16)26-12-6-7-17(26)22(30)35-24(2,3)4/h8-11,17-21,23,27,29,31H,6-7,12-13H2,1-5H3,(H,25,28)/t17-,18+,19+,20+,21+,23-,38?/m0/s1
Standard InChI Key: CBHBEOKCSHBHJS-GIQKBWGSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 560.54 | Molecular Weight (Monoisotopic): 560.2135 | AlogP: 0.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 173.32 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.53 | CX Basic pKa: ┄ | CX LogP: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 0.61 |
| 1. Serpi M, Bibbo R, Rat S, Roberts H, Hughes C, Caterson B, Alcaraz MJ, Gibert AT, Verson CR, McGuigan C.. (2012) Novel phosphoramidate prodrugs of N-acetyl-(D)-glucosamine with antidegenerative activity on bovine and human cartilage explants., 55 (10): [PMID:22501024] [10.1021/jm300074y] |
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