ID: ALA3114404
Chembl Id: CHEMBL3114404
Cas Number: 4152-84-5
PubChem CID: 12504716
Max Phase: Preclinical
Molecular Formula: C8H12ClNO
Molecular Weight: 137.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCc1ccccc1CO
Standard InChI: InChI=1S/C8H11NO.ClH/c9-5-7-3-1-2-4-8(7)6-10;/h1-4,10H,5-6,9H2;1H
Standard InChI Key: AVJCDPZZYDVZIL-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: 137.18 | Molecular Weight (Monoisotopic): 137.0841 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.89 | CX LogP: 0.33 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.63 | Np Likeness Score: 0.21 |
| 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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