ID: ALA1160214
Chembl Id: CHEMBL1160214
PubChem CID: 136016321
Max Phase: Preclinical
Molecular Formula: C11H17N5O10P2
Molecular Weight: 441.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CP(=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/C11H17N5O10P2/c1-27(20,21)26-28(22,23)24-2-4-6(17)7(18)10(25-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: PUZODNXUAVWMIN-KQYNXXCUSA-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: 441.23 | Molecular Weight (Monoisotopic): 441.0451 | AlogP: -1.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 232.60 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.99 | CX Basic pKa: 0.91 | CX LogP: -2.49 | CX LogD: -6.80 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 0.93 |
| 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] |
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