| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209131
Max Phase: Preclinical
Molecular Formula: C24H24ClN3O
Molecular Weight: 405.93
Associated Items:
Representations
Canonical SMILES: COC1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
Standard InChI: InChI=1S/C24H24ClN3O/c1-29-19-9-12-27(13-10-19)24-21-11-14-28(16-17-5-4-6-18(25)15-17)23(21)20-7-2-3-8-22(20)26-24/h2-8,11,14-15,19H,9-10,12-13,16H2,1H3
Standard InChI Key: FWWGKRMRSGIELS-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 6 (5-HT6) receptor 9749 Activities
Monoamine oxidase B 8835 Activities
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Monoamine oxidase A 11911 Activities
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HERG 29587 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 |
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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: 405.93 | Molecular Weight (Monoisotopic): 405.1608 | AlogP: 5.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.29 | 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: 7.14 | CX LogP: 5.45 | CX LogD: 5.26 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.36 |
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):