ID: ALA3951751
Chembl Id: CHEMBL3951751
Cas Number: 918871-63-3
PubChem CID: 16005157
Max Phase: Preclinical
Molecular Formula: C11H13NO
Molecular Weight: 175.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C#CCCN)cc1
Standard InChI: InChI=1S/C11H13NO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,3,9,12H2,1H3
Standard InChI Key: VVEBXHIYHLNGCX-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: 175.23 | Molecular Weight (Monoisotopic): 175.0997 | AlogP: 1.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | 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: 1.70 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -0.24 |
| 1. (2015) Amine oxidase inhibitors, |
Source(1):
