| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228719
Max Phase: Preclinical
Molecular Formula: C22H33N4O7PS
Molecular Weight: 528.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21
Standard InChI: InChI=1S/C22H33N4O7PS/c1-2-3-4-5-6-7-8-9-10-11-16(27)32-19-18-15(12-30-34(28,29)33-18)31-22(19)26-14-25-17-20(26)23-13-24-21(17)35/h13-15,18-19,22H,2-12H2,1H3,(H,28,29)(H,23,24,35)/t15-,18-,19-,22-/m1/s1
Standard InChI Key: IHEJMBVENLTMHH-CIVUBGFFSA-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: 528.57 | Molecular Weight (Monoisotopic): 528.1808 | AlogP: 4.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 137.79 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.95 | CX Basic pKa: 1.21 | CX LogP: 3.86 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 0.91 |
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):