| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228717
Max Phase: Preclinical
Molecular Formula: C15H19N4O7PS
Molecular Weight: 430.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C15H19N4O7PS/c1-15(2,3)14(20)25-10-9-7(4-23-27(21,22)26-9)24-13(10)19-6-18-8-11(19)16-5-17-12(8)28/h5-7,9-10,13H,4H2,1-3H3,(H,21,22)(H,16,17,28)/t7-,9-,10-,13-/m1/s1
Standard InChI Key: KBKPBRWMLZMPAB-QYVSTXNMSA-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: 430.38 | Molecular Weight (Monoisotopic): 430.0712 | AlogP: 1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 137.79 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.95 | CX Basic pKa: 1.21 | CX LogP: 0.96 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 0.93 |
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):