ID: ALA2070512
Chembl Id: CHEMBL2070512
PubChem CID: 70695144
Max Phase: Preclinical
Molecular Formula: C20H31N2O11P
Molecular Weight: 506.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)CN(C)P(=O)(Oc1ccc(OC)cc1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C20H31N2O11P/c1-5-30-16(25)10-22(3)34(28,32-14-8-6-13(29-4)7-9-14)33-19-17(21-12(2)24)20(27)31-15(11-23)18(19)26/h6-9,15,17-20,23,26-27H,5,10-11H2,1-4H3,(H,21,24)/t15-,17-,18-,19-,20+,34?/m1/s1
Standard InChI Key: QSAPZBKHLISZKJ-FLJRRMOFSA-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: 506.45 | Molecular Weight (Monoisotopic): 506.1665 | AlogP: -0.36 | #Rotatable Bonds: 11 |
| 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: -1.61 | CX LogD: -1.61 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: 0.65 |
| 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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