ID: ALA3980616
Chembl Id: CHEMBL3980616
PubChem CID: 15642991
Max Phase: Preclinical
Molecular Formula: C10H11N
Molecular Weight: 145.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC#Cc1ccccc1
Standard InChI: InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,5,9,11H2
Standard InChI Key: VICFISWUVIINPR-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: 145.20 | Molecular Weight (Monoisotopic): 145.0891 | AlogP: 1.39 | #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: 9.80 | CX LogP: 1.86 | CX LogD: -0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -0.31 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
