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ID: ALA1718463
Max Phase: Preclinical
Molecular Formula: C14H12N4
Molecular Weight: 236.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCN(N=Nc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C14H12N4/c15-11-12-18(14-9-5-2-6-10-14)17-16-13-7-3-1-4-8-13/h1-10H,12H2
Standard InChI Key: DGASXQYWYKMVJG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 236.28 | Molecular Weight (Monoisotopic): 236.1062 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
