| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199814
Max Phase: Preclinical
Molecular Formula: C24H25N3O2
Molecular Weight: 387.48
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
Standard InChI: InChI=1S/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)
Standard InChI Key: FWFLQHHNUXEXQB-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 |
|---|
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 387.48 | Molecular Weight (Monoisotopic): 387.1947 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 4.05 | CX LogD: 3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.04 |
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):