ID: ALA52741
Chembl Id: CHEMBL52741
Max Phase: Preclinical
Molecular Formula: C16H26N6O13P2
Molecular Weight: 572.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1N[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H26N6O13P2/c1-5-9(23)10(24)6(19-5)2-32-36(28,29)35-37(30,31)33-3-7-11(25)12(26)15(34-7)22-4-18-8-13(22)20-16(17)21-14(8)27/h4-7,9-12,15,19,23-26H,2-3H2,1H3,(H,28,29)(H,30,31)(H3,17,20,21,27)/t5-,6+,7+,9+,10+,11+,12+,15+/m0/s1
Standard InChI Key: QYHZMOGBCRKXMU-NMTIVPGBSA-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: 572.36 | Molecular Weight (Monoisotopic): 572.1033 | AlogP: -2.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 294.32 | Molecular Species: ZWITTERION | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 9.63 | CX LogP: -4.64 | CX LogD: -6.79 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 1.15 |
| 1. Schuster M, Blechert S.. (2001) Inhibition of fucosyltransferase V by a GDP-Azasugar., 11 (14): [PMID:11459637] [10.1016/s0960-894x(01)00282-7] |
Source(1):
