ID: ALA3114405
Chembl Id: CHEMBL3114405
PubChem CID: 13879750
Max Phase: Preclinical
Molecular Formula: C7H10ClNO2
Molecular Weight: 139.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCc1c(O)cccc1O
Standard InChI: InChI=1S/C7H9NO2.ClH/c8-4-5-6(9)2-1-3-7(5)10;/h1-3,9-10H,4,8H2;1H
Standard InChI Key: DZINTXPEHFKMDF-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: 139.15 | Molecular Weight (Monoisotopic): 139.0633 | AlogP: 0.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.08 | CX Basic pKa: 11.06 | CX LogP: -0.57 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.53 | Np Likeness Score: 0.32 |
| 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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