| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA18643
Max Phase: Preclinical
Molecular Formula: C19H17Cl2NO3
Molecular Weight: 378.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cc(OCCCC#N)ccc1OCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H17Cl2NO3/c1-13(23)16-11-15(24-9-3-2-8-22)5-7-19(16)25-12-14-4-6-17(20)18(21)10-14/h4-7,10-11H,2-3,9,12H2,1H3
Standard InChI Key: LJCFJHVECVSISY-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 |
|---|
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: 378.26 | Molecular Weight (Monoisotopic): 377.0585 | AlogP: 5.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.02 |
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):