ID: ALA3979140
Chembl Id: CHEMBL3979140
PubChem CID: 59780129
Max Phase: Preclinical
Molecular Formula: C11H13N
Molecular Weight: 159.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC#CC(CN)c1ccccc1
Standard InChI: InChI=1S/C11H13N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-5,7-8,11H,9,12H2,1H3
Standard InChI Key: ABHWTVMTCHJTCY-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: 159.23 | Molecular Weight (Monoisotopic): 159.1048 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| 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: 9.42 | CX LogP: 2.23 | CX LogD: 0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: 0.40 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
