| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228721
Max Phase: Preclinical
Molecular Formula: C32H53N4O7PS
Molecular Weight: 668.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C32H53N4O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(37)42-29-28-25(22-40-44(38,39)43-28)41-32(29)36-24-35-27-30(36)33-23-34-31(27)45/h23-25,28-29,32H,2-22H2,1H3,(H,38,39)(H,33,34,45)/t25-,28-,29-,32-/m1/s1
Standard InChI Key: IDKMXLUNWSNGBV-FANUBLADSA-N
Associated Targets(non-human)
S49 (59 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 668.84 | Molecular Weight (Monoisotopic): 668.3373 | AlogP: 8.64 | #Rotatable Bonds: 22 |
| Polar Surface Area: 137.79 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.95 | CX Basic pKa: 1.21 | CX LogP: 8.31 | CX LogD: 6.40 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.05 | Np Likeness Score: 0.70 |
References
| 1. Meyer RB, Stone TE, Ullman B.. (1979) 2'-O-Acyl-6-thioinosine cyclic 3',5'-phosphates as prodrugs of thioinosinic acid., 22 (7): [PMID:221658] [10.1021/jm00193a012] |
Source
Source(1):