ID: ALA604428
Chembl Id: CHEMBL604428
PubChem CID: 46874436
Max Phase: Preclinical
Molecular Formula: C15H24N2O16P2
Molecular Weight: 550.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C15H24N2O16P2/c18-3-5-8(20)10(22)12(24)14(32-5)34(26,27)33-35(28,29)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13?,14?/m1/s1
Standard InChI Key: YJYOORWZVCBNIE-CSWCYADGSA-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: 550.30 | Molecular Weight (Monoisotopic): 550.0601 | AlogP: -4.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 287.76 | Molecular Species: ACID | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.62 | CX Basic pKa: ┄ | CX LogP: -5.09 | CX LogD: -9.70 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 1.21 |
| 1. Vaghefi MM, Bernacki RJ, Dalley NK, Wilson BE, Robins RK.. (1987) Synthesis of glycopyranosylphosphonate analogues of certain natural nucleoside diphosphate sugars as potential inhibitors of glycosyltransferases., 30 (8): [PMID:3475471] [10.1021/jm00391a020] |
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