ID: ALA3114403
Chembl Id: CHEMBL3114403
Cas Number: 90642-62-9
PubChem CID: 24721670
Max Phase: Preclinical
Molecular Formula: C9H14ClNO
Molecular Weight: 151.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1CN.Cl
Standard InChI: InChI=1S/C9H13NO.ClH/c1-2-11-9-6-4-3-5-8(9)7-10;/h3-6H,2,7,10H2,1H3;1H
Standard InChI Key: CRFNBYQJSHZZHC-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: 151.21 | Molecular Weight (Monoisotopic): 151.0997 | AlogP: 1.54 | #Rotatable Bonds: 3 |
| 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: 8.75 | CX LogP: 1.30 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.71 | Np Likeness Score: -0.88 |
| 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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