ID: ALA312746
Chembl Id: CHEMBL312746
Cas Number: 90012-89-8
PubChem CID: 14232184
Max Phase: Preclinical
Molecular Formula: C12H19N3O5
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
Standard InChI: InChI=1S/C12H19N3O5/c1-5(2)6-3-15(12(19)14-10(6)13)11-9(18)8(17)7(4-16)20-11/h3,5,7-9,11,16-18H,4H2,1-2H3,(H2,13,14,19)/t7-,8-,9-,11-/m1/s1
Standard InChI Key: BEPDIMUTWCDAIQ-TURQNECASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 285.30 | Molecular Weight (Monoisotopic): 285.1325 | AlogP: -1.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: -1.67 | CX LogD: -1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: 1.22 |
| 1. Béres J, Bentrude WG, Otvös L, Balzarini J, De Clercq E.. (1989) Synthesis and cytostatic and antiviral activities of 1-beta-D-ribofuranosyl-5-alkylcytosine (5-alkylcytidine) cyclic 3',5'-monophosphates., 32 (1): [PMID:2535876] [10.1021/jm00121a040] |
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