ID: ALA3228720
Chembl Id: CHEMBL3228720
PubChem CID: 90668620
Max Phase: Preclinical
Molecular Formula: C26H41N4O7PS
Molecular Weight: 584.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C26H41N4O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)36-23-22-19(16-34-38(32,33)37-22)35-26(23)30-18-29-21-24(30)27-17-28-25(21)39/h17-19,22-23,26H,2-16H2,1H3,(H,32,33)(H,27,28,39)/t19-,22-,23-,26-/m1/s1
Standard InChI Key: QSGCTFFCESUSQJ-VJUOEERUSA-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: 584.68 | Molecular Weight (Monoisotopic): 584.2434 | AlogP: 6.30 | #Rotatable Bonds: 16 |
| 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: 5.64 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: 0.81 |
| 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] |
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