| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA18720
Max Phase: Preclinical
Molecular Formula: C19H18ClNO3
Molecular Weight: 343.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N
Standard InChI: InChI=1S/C19H18ClNO3/c1-14(22)18-12-17(7-8-19(18)23-10-3-2-9-21)24-13-15-5-4-6-16(20)11-15/h4-8,11-12H,2-3,10,13H2,1H3
Standard InChI Key: GUPDLPSKUKYUFJ-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase 395 Activities
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 343.81 | Molecular Weight (Monoisotopic): 343.0975 | AlogP: 4.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.11 |
References
| 1. Arvanitis AG, Scholfield EL, Grigoriadis D, Heytler PG, Bowdle J, Chorvat RJ. (1996) Alkylbenzyl ethers of hydroquinones as monoamine oxidase B inhibitors, 6 (2): [10.1016/0960-894X(95)00561-7] |
Source
Source(1):