ID: ALA2070518
Chembl Id: CHEMBL2070518
PubChem CID: 70688871
Max Phase: Preclinical
Molecular Formula: C21H33N2O11P
Molecular Weight: 520.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@@H](NP(=O)(Oc1ccc(OC)cc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(C)C
Standard InChI: InChI=1S/C21H33N2O11P/c1-11(2)16(20(27)31-5)23-35(29,33-14-8-6-13(30-4)7-9-14)34-19-17(22-12(3)25)21(28)32-15(10-24)18(19)26/h6-9,11,15-19,21,24,26,28H,10H2,1-5H3,(H,22,25)(H,23,29)/t15-,16+,17-,18-,19-,21+,35?/m1/s1
Standard InChI Key: WUZSIUPZWGNBDZ-HZQHVZRISA-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: 520.47 | Molecular Weight (Monoisotopic): 520.1822 | AlogP: -0.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 182.11 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.20 | CX Basic pKa: ┄ | CX LogP: -0.74 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: 0.81 |
| 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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