ID: ALA3038257
Chembl Id: CHEMBL3038257
PubChem CID: 136254484
Max Phase: Preclinical
Molecular Formula: C16H23N5Na2O15P2
Molecular Weight: 589.34
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)nc(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+]
Standard InChI: InChI=1S/C16H25N5O15P2.2Na/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27;;/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27);;/q;2*+1/p-2/t4-,5+,7+,8+,9-,10+,11+,14+,15+;;/m0../s1
Standard InChI Key: BUWGXAMQXMUESR-ZHRPCOANSA-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: 589.34 | Molecular Weight (Monoisotopic): 589.0822 | AlogP: -3.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 311.75 | Molecular Species: ACID | HBA: 18 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: 0.88 | CX LogP: -3.57 | CX LogD: -8.00 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: 1.28 |
| 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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