ID: ALA3974256
Chembl Id: CHEMBL3974256
PubChem CID: 59780150
Max Phase: Preclinical
Molecular Formula: C5H6N2
Molecular Weight: 94.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [C-]#[N+]C#CCCN
Standard InChI: InChI=1S/C5H6N2/c1-7-5-3-2-4-6/h2,4,6H2
Standard InChI Key: ITMNVYLVSMTROP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 94.12 | Molecular Weight (Monoisotopic): 94.0531 | AlogP: 0.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.38 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.41 | CX LogP: -2.07 | CX LogD: -2.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.37 | Np Likeness Score: 1.31 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
