| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA145748
Max Phase: Preclinical
Molecular Formula: C17H14ClN5O
Molecular Weight: 339.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
Standard InChI: InChI=1S/C17H14ClN5O/c18-15-4-1-3-13(11-15)12-24-16-7-5-14(6-8-16)17-20-22-23(21-17)10-2-9-19/h1,3-8,11H,2,10,12H2
Standard InChI Key: CJRBQVCIDSDTGK-UHFFFAOYSA-N
Associated Targets(Human)
MAOB Tclin Monoamine oxidase B (8835 Activities)
Associated Targets(non-human)
Maoa Monoamine oxidase A (2058 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Maob Monoamine oxidase B (2209 Activities)
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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: 339.79 | Molecular Weight (Monoisotopic): 339.0887 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -2.26 |
References
| 1. Lebreton L, Curet O, Gueddari S, Mazouz F, Bernard S, Burstein C, Milcent R.. (1995) Selective and potent monoamine oxidase type B inhibitors: 2-substituted 5-aryltetrazole derivatives., 38 (24): [PMID:7490728] [10.1021/jm00024a006] |
| 2. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |
Source
Source(1):