ID: ALA3114415
Chembl Id: CHEMBL3114415
PubChem CID: 19835692
Max Phase: Preclinical
Molecular Formula: C13H22ClN
Molecular Weight: 191.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cccc(CCC)c1CN.Cl
Standard InChI: InChI=1S/C13H21N.ClH/c1-3-6-11-8-5-9-12(7-4-2)13(11)10-14;/h5,8-9H,3-4,6-7,10,14H2,1-2H3;1H
Standard InChI Key: OTRFMXSSACXXCJ-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: 191.32 | Molecular Weight (Monoisotopic): 191.1674 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.29 | CX LogP: 3.90 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.76 | Np Likeness Score: 0.08 |
| 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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