ID: ALA3143042
Max Phase: Preclinical
Molecular Formula: C11H13N3O6
Molecular Weight: 283.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCOc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H13N3O6/c12-1-2-19-7-4-14(11(18)13-10(7)17)9-3-6(16)8(5-15)20-9/h4,6,8-9,15-16H,2-3,5H2,(H,13,17,18)/t6-,8+,9+/m0/s1
Standard InChI Key: CIZYOMOBTNYPRA-NBEYISGCSA-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: 283.24 | Molecular Weight (Monoisotopic): 283.0804 | AlogP: -1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 137.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: | CX LogP: -2.11 | CX LogD: -2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: 0.34 |
References
| 1. Huang GF, Okada M, De Clercq E, Torrence PF.. (1981) Synthesis and antiviral activity of 5-[(cyanomethylene)oxy]-2'-deoxyuridine., 24 (4): [PMID:6267280] [10.1021/jm00136a007] |
Source
Source(1):