ID: ALA2070513
Chembl Id: CHEMBL2070513
PubChem CID: 57523695
Max Phase: Preclinical
Molecular Formula: C23H35N2O11P
Molecular Weight: 546.51
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)cc1
Standard InChI: InChI=1S/C23H35N2O11P/c1-13(2)33-22(29)17-6-5-11-25(17)37(31,35-16-9-7-15(32-4)8-10-16)36-21-19(24-14(3)27)23(30)34-18(12-26)20(21)28/h7-10,13,17-21,23,26,28,30H,5-6,11-12H2,1-4H3,(H,24,27)/t17-,18+,19+,20+,21+,23-,37?/m0/s1
Standard InChI Key: XGJBLCATMQMHLU-INERGFOMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 546.51 | Molecular Weight (Monoisotopic): 546.1978 | AlogP: 0.56 | #Rotatable Bonds: 10 |
| 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: 11.55 | CX Basic pKa: ┄ | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: 0.62 |
| 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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