| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206513
Max Phase: Preclinical
Molecular Formula: C23H22ClN3O
Molecular Weight: 391.90
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
Standard InChI: InChI=1S/C23H22ClN3O/c24-17-5-3-4-16(14-17)15-27-11-8-20-22(27)19-6-1-2-7-21(19)26-23(20)25-18-9-12-28-13-10-18/h1-8,11,14,18H,9-10,12-13,15H2,(H,25,26)
Standard InChI Key: JCYHPJZGXNZECI-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 Activities
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase A 11911 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 391.90 | Molecular Weight (Monoisotopic): 391.1451 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 4.81 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.32 |
References
| 1. Grychowska K, Olejarz-Maciej A, Blicharz K, Pietruś W, Karcz T, Kurczab R, Koczurkiewicz P, Doroz-Płonka A, Latacz G, Keeri AR, Piska K, Satała G, Pęgiel J, Trybała W, Jastrzębska-Więsek M, Bojarski AJ, Lamaty F, Partyka A, Walczak M, Krawczyk M, Malikowska-Racia N, Popik P, Zajdel P.. (2022) Overcoming undesirable hERG affinity by incorporating fluorine atoms: A case of MAO-B inhibitors derived from 1 H-pyrrolo-[3,2-c]quinolines., 236 [PMID:35397400] [10.1016/j.ejmech.2022.114329] |
Source
Source(1):