ID: ALA53188
Chembl Id: CHEMBL53188
Max Phase: Preclinical
Molecular Formula: C12H20N6O11P2
Molecular Weight: 486.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H20N6O11P2/c13-1-2-26-30(22,23)29-31(24,25)27-3-5-7(19)8(20)11(28-5)18-4-15-6-9(18)16-12(14)17-10(6)21/h4-5,7-8,11,19-20H,1-3,13H2,(H,22,23)(H,24,25)(H3,14,16,17,21)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: RGSKVYPZXKRSTN-IOSLPCCCSA-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: 486.27 | Molecular Weight (Monoisotopic): 486.0665 | AlogP: -2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 267.85 | Molecular Species: ZWITTERION | HBA: 15 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 9.78 | CX LogP: -3.90 | CX LogD: -6.06 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: 1.08 |
| 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):
