ID: ALA3982678
Chembl Id: CHEMBL3982678
Cas Number: 91640-80-1
PubChem CID: 13756235
Max Phase: Preclinical
Molecular Formula: C5H9N
Molecular Weight: 83.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC#CCCN
Standard InChI: InChI=1S/C5H9N/c1-2-3-4-5-6/h4-6H2,1H3
Standard InChI Key: IFGQNSAUMOFJNS-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: 83.13 | Molecular Weight (Monoisotopic): 83.0735 | AlogP: 0.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.86 | CX LogP: 0.73 | CX LogD: -1.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 6 | QED Weighted: 0.45 | Np Likeness Score: 0.96 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
