ID: ALA3961247
Chembl Id: CHEMBL3961247
PubChem CID: 86252845
Max Phase: Preclinical
Molecular Formula: C12H15N
Molecular Weight: 173.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC=C=CCCc1ccccc1
Standard InChI: InChI=1S/C12H15N/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1,3,5-7,9-10H,4,8,11,13H2
Standard InChI Key: ZPWCQWMHVFTZKG-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: 173.26 | Molecular Weight (Monoisotopic): 173.1204 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| 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: 9.26 | CX LogP: 2.75 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: 0.60 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
