ID: ALA216518
Chembl Id: CHEMBL216518
Cas Number: 101931-31-1
PubChem CID: 59139
Max Phase: Preclinical
Molecular Formula: C12H13NO
Molecular Weight: 187.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN)c2ccccc12
Standard InChI: InChI=1S/C12H13NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,8,13H2,1H3
Standard InChI Key: IVBVTJRJXOWINB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 187.24 | Molecular Weight (Monoisotopic): 187.0997 | AlogP: 2.31 | #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: 9.48 | CX LogP: 1.93 | CX LogD: -0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -0.08 |
| 1. Yraola F, García-Vicente S, Fernandez-Recio J, Albericio F, Zorzano A, Marti L, Royo M.. (2006) New efficient substrates for semicarbazide-sensitive amine oxidase/VAP-1 enzyme: analysis by SARs and computational docking., 49 (21): [PMID:17034126] [10.1021/jm051076e] |
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