| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228718
Max Phase: Preclinical
Molecular Formula: C16H21N4O7PS
Molecular Weight: 444.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C16H21N4O7PS/c1-2-3-4-5-10(21)26-13-12-9(6-24-28(22,23)27-12)25-16(13)20-8-19-11-14(20)17-7-18-15(11)29/h7-9,12-13,16H,2-6H2,1H3,(H,22,23)(H,17,18,29)/t9-,12-,13-,16-/m1/s1
Standard InChI Key: HIOKVZCPBYALIJ-RVXWVPLUSA-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: 444.41 | Molecular Weight (Monoisotopic): 444.0869 | AlogP: 2.39 | #Rotatable Bonds: 6 |
| 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: 1.19 | CX LogD: -0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: 1.06 |
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):