ID: ALA604426
Chembl Id: CHEMBL604426
PubChem CID: 46874434
Max Phase: Preclinical
Molecular Formula: C13H19N5O5
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
Standard InChI: InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8-,9-,12?/m0/s1
Standard InChI Key: ZOIRPYWRWZORFZ-JASHMJCASA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 325.33 | Molecular Weight (Monoisotopic): 325.1386 | AlogP: -1.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 148.77 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.19 | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: 0.86 |
| 1. Ueeda M, Thompson RD, Arroyo LH, Olsson RA.. (1991) 2-Alkoxyadenosines: potent and selective agonists at the coronary artery A2 adenosine receptor., 34 (4): [PMID:2016707] [10.1021/jm00108a014] |
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