ID: ALA3228714
Chembl Id: CHEMBL3228714
PubChem CID: 90668614
Max Phase: Preclinical
Molecular Formula: C12H13N4O7PS
Molecular Weight: 388.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C12H13N4O7PS/c1-5(17)21-9-8-6(2-20-24(18,19)23-8)22-12(9)16-4-15-7-10(16)13-3-14-11(7)25/h3-4,6,8-9,12H,2H2,1H3,(H,18,19)(H,13,14,25)/t6-,8-,9-,12-/m1/s1
Standard InChI Key: LRGHXUSGPMIFQL-WOUKDFQISA-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: 388.30 | Molecular Weight (Monoisotopic): 388.0243 | AlogP: 0.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 137.79 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.95 | CX Basic pKa: 1.21 | CX LogP: -0.84 | CX LogD: -2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: 1.27 |
| 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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