ID: ALA3114406
Chembl Id: CHEMBL3114406
PubChem CID: 19835690
Max Phase: Preclinical
Molecular Formula: C9H14ClNO2
Molecular Weight: 167.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1CN.Cl
Standard InChI: InChI=1S/C9H13NO2.ClH/c1-11-8-4-3-5-9(12-2)7(8)6-10;/h3-5H,6,10H2,1-2H3;1H
Standard InChI Key: YMUOWDVEABNFRP-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 167.21 | Molecular Weight (Monoisotopic): 167.0946 | AlogP: 1.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.23 | CX LogP: 0.78 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.73 | Np Likeness Score: 0.04 |
| 1. Lucchesini F, Pocci M, Alfei S, Bertini V, Buffoni F.. (2014) Synthesis of 2,6-disubstituted benzylamine derivatives as reversible selective inhibitors of copper amine oxidases., 22 (5): [PMID:24529308] [10.1016/j.bmc.2014.01.037] |
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