ID: ALA609638
Chembl Id: CHEMBL609638
PubChem CID: 135976465
Max Phase: Preclinical
Molecular Formula: C17H27N5O14P2
Molecular Weight: 587.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)C(O)C(O)C1O
Standard InChI: InChI=1S/C17H27N5O14P2/c1-5-2-6(10(24)12(26)9(5)23)35-38(31,32)36-37(29,30)33-3-7-11(25)13(27)16(34-7)22-4-19-8-14(22)20-17(18)21-15(8)28/h4-7,9-13,16,23-27H,2-3H2,1H3,(H,29,30)(H,31,32)(H3,18,20,21,28)/t5?,6?,7-,9?,10?,11-,12?,13-,16?/m1/s1
Standard InChI Key: KNISBEGIYMLVEB-UWWRKMQXSA-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: 587.37 | Molecular Weight (Monoisotopic): 587.1030 | AlogP: -2.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 302.52 | Molecular Species: ACID | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.85 | CX Basic pKa: 0.90 | CX LogP: -3.25 | CX LogD: -7.69 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: 1.31 |
| 1. Norris AJ, Whitelegge JP, Strouse MJ, Faull KF, Toyokuni T.. (2004) Inhibition kinetics of carba- and C-fucosyl analogues of GDP-fucose against fucosyltransferase V: implication for the reaction mechanism., 14 (3): [PMID:14741245] [10.1016/j.bmcl.2003.12.003] |
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