ID: ALA3949947
Chembl Id: CHEMBL3949947
PubChem CID: 134147693
Max Phase: Preclinical
Molecular Formula: C17H21N6O14P3S
Molecular Weight: 658.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(S)OP(=O)(O)OP(=O)(O)OCc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H21N6O14P3S/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(35-17)6-34-40(32,41)37-39(30,31)36-38(28,29)33-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,28,29)(H,30,31)(H,32,41)(H2,18,19,20)/t11-,13-,14-,17-,40+/m1/s1
Standard InChI Key: LCVVZFWNVDQDJG-DXMMOZAISA-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: 658.37 | Molecular Weight (Monoisotopic): 658.0049 | AlogP: 1.44 | #Rotatable Bonds: 12 |
| Polar Surface Area: 291.04 | Molecular Species: ACID | HBA: 17 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.68 | CX Basic pKa: 4.92 | CX LogP: -2.94 | CX LogD: -6.56 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.07 | Np Likeness Score: 0.44 |
| 1. Kaczmarek R, Krakowiak A, Korczyński D, Baraniak J, Nawrot B.. (2016) Phosphorothioate analogs of P1,P3-di(nucleosid-5'-yl) triphosphates: Synthesis, assignment of the absolute configuration at P-atoms and P-stereodependent recognition by Fhit hydrolase., 24 (21): [PMID:27591011] [10.1016/j.bmc.2016.08.027] |
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