ID: ALA2311201
Max Phase: Preclinical
Molecular Formula: C10H13N5O5
Molecular Weight: 283.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NO)ncnc32)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H13N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)/t4-,6-,7+,10-/m1/s1
Standard InChI Key: QROZCFCNYCVEDO-UHTZMRCNSA-N
Molecule Features
| Natural Product: Yes | 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: 283.24 | Molecular Weight (Monoisotopic): 283.0917 | AlogP: -1.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 3.85 | CX LogP: -1.75 | CX LogD: -1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: 1.16 |
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):