ID: ALA2070516
Chembl Id: CHEMBL2070516
PubChem CID: 70688870
Max Phase: Preclinical
Molecular Formula: C22H35N2O11P
Molecular Weight: 534.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[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(=O)OCC
Standard InChI: InChI=1S/C22H35N2O11P/c1-5-7-16(21(28)32-6-2)24-36(30,34-15-10-8-14(31-4)9-11-15)35-20-18(23-13(3)26)22(29)33-17(12-25)19(20)27/h8-11,16-20,22,25,27,29H,5-7,12H2,1-4H3,(H,23,26)(H,24,30)/t16-,17+,18+,19+,20+,22-,36?/m0/s1
Standard InChI Key: VPYJWWUBPMGMPY-HWOJWQIHSA-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: 534.50 | Molecular Weight (Monoisotopic): 534.1978 | AlogP: 0.46 | #Rotatable Bonds: 13 |
| 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: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: 0.73 |
| 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] |
Source(1):
