ID: ALA3228722
Chembl Id: CHEMBL3228722
Cas Number: 15392-98-0
PubChem CID: 167282
Max Phase: Preclinical
Molecular Formula: C14H18N5O7P
Molecular Weight: 399.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C14H18N5O7P/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17)/t7-,10-,11-,14-/m1/s1
Standard InChI Key: XJMWDVLBPAAXPW-FRJWGUMJSA-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: 399.30 | Molecular Weight (Monoisotopic): 399.0944 | AlogP: 0.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 160.91 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.83 | CX Basic pKa: 3.94 | CX LogP: -1.82 | CX LogD: -2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: 1.22 |
| 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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