| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA56793
Max Phase: Preclinical
Molecular Formula: C8H11N3O2
Molecular Weight: 181.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(C#N)=CN(CCO)CCO
Standard InChI: InChI=1S/C8H11N3O2/c9-5-8(6-10)7-11(1-3-12)2-4-13/h7,12-13H,1-4H2
Standard InChI Key: OMKRYUHVPHQNPR-UHFFFAOYSA-N
Associated Targets(non-human)
Mastomys coucha (34 Activities)
Acanthocheilonema viteae (418 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 181.19 | Molecular Weight (Monoisotopic): 181.0851 | AlogP: -0.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.17 | CX LogP: -1.22 | CX LogD: -1.22 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.54 | Np Likeness Score: -0.69 |
References
| 1. Tewari S, Chauhan P, Bhaduri A, Singh S, Fatma N, Chatterjee R, Srivastava V. (1997) 1,1-Dicyano-2-substituted ethylenes: A new class of glucose uptake inhibitors in antifilarial chemotherapy, 7 (14): [10.1016/S0960-894X(97)00322-3] |
Source
Source(1):