ID: ALA2304277
Chembl Id: CHEMBL2304277
PubChem CID: 136240983
Max Phase: Preclinical
Molecular Formula: C16H22N4Na2O15P2
Molecular Weight: 574.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(O)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.[Na+].[Na+]
Standard InChI: InChI=1S/C16H24N4O15P2.2Na/c1-5-8(21)10(23)12(25)16(32-5)34-37(29,30)35-36(27,28)31-2-6-9(22)11(24)15(33-6)20-4-19-7-13(20)17-3-18-14(7)26;;/h3-6,8-12,15-16,21-25H,2H2,1H3,(H,27,28)(H,29,30)(H,17,18,26);;/q;2*+1/p-2/t5-,6+,8-,9+,10-,11+,12-,15+,16+;;/m0../s1
Standard InChI Key: LSQABBNOXVIEOL-CBXQLZMWSA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 574.33 | Molecular Weight (Monoisotopic): 574.0713 | AlogP: -2.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 285.73 | Molecular Species: ACID | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: 0.59 | CX LogP: -3.33 | CX LogD: -7.85 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: 1.41 |
| 1. Baisch G, Ohrlein R, Katopodis A. (1996) Enzymatic fucosylations with purine-diphosphate-fucoses (PDP-Fucoses), 6 (24): [10.1016/S0960-894X(96)00543-4] |
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