ID: ALA2093971
Max Phase: Preclinical
Molecular Formula: C12H17N5O5
Molecular Weight: 311.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H17N5O5/c1-16(2)12-15-6-9(13-4-14-10(6)21)17(12)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,13,14,21)/t5-,7-,8+,11-/m1/s1
Standard InChI Key: YNXIJOYYBJOOJH-ICQCTTRCSA-N
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: 311.30 | Molecular Weight (Monoisotopic): 311.1230 | AlogP: -1.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.99 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 0.16 | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 0.63 |
References
| 1. Lin TS, Cheng JC, Ishiguro K, Sartorelli AC.. (1985) Purine and 8-substituted purine arabinofuranosyl and ribofuranosyl nucleoside derivatives as potential inducers of the differentiation of the Friend erythroleukemia., 28 (10): [PMID:3862866] [10.1021/jm00148a018] |
Source
Source(1):