ID: ALA3951138
Chembl Id: CHEMBL3951138
Cas Number: 73586-36-4
PubChem CID: 10329243
Max Phase: Preclinical
Molecular Formula: C4H7N
Molecular Weight: 69.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C=CCN
Standard InChI: InChI=1S/C4H7N/c1-2-3-4-5/h3H,1,4-5H2
Standard InChI Key: JCWPPNJQFKFPKA-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: 69.11 | Molecular Weight (Monoisotopic): 69.0578 | AlogP: 0.29 | #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: 9.28 | CX LogP: 0.34 | CX LogD: -1.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.44 | Np Likeness Score: 1.25 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
