ID: ALA3889754
Chembl Id: CHEMBL3889754
Cas Number: 180915-59-7
PubChem CID: 16005155
Max Phase: Preclinical
Molecular Formula: C9H10N2
Molecular Weight: 146.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC#Cc1cccnc1
Standard InChI: InChI=1S/C9H10N2/c10-6-2-1-4-9-5-3-7-11-8-9/h3,5,7-8H,2,6,10H2
Standard InChI Key: HOUULULIIYVIAL-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: 146.19 | Molecular Weight (Monoisotopic): 146.0844 | AlogP: 0.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.80 | CX LogP: 0.64 | CX LogD: -1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -0.80 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
