ID: ALA3897848
Chembl Id: CHEMBL3897848
PubChem CID: 14754177
Max Phase: Preclinical
Molecular Formula: C20H27N10O14P3S2
Molecular Weight: 788.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(S)OP(=O)(O)O[P@](=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H27N10O14P3S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-46(37,48)43-45(35,36)44-47(38,49)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,48)(H,38,49)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,46-,47-/m1/s1
Standard InChI Key: WSWNTOASVWRMIN-MHPPQRHPSA-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: 788.55 | Molecular Weight (Monoisotopic): 788.0362 | AlogP: -0.69 | #Rotatable Bonds: 12 |
| Polar Surface Area: 346.98 | Molecular Species: ACID | HBA: 23 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.53 | CX Basic pKa: 5.22 | CX LogP: -9.34 | CX LogD: -8.22 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: 0.63 |
| 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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