| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA141933
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O2
Molecular Weight: 330.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
Standard InChI: InChI=1S/C16H15ClN4O2/c17-14-3-1-2-12(10-14)11-23-15-6-4-13(5-7-15)16-18-20-21(19-16)8-9-22/h1-7,10,22H,8-9,11H2
Standard InChI Key: QJBIOEMCLRCGAK-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 |
|---|
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: 330.78 | Molecular Weight (Monoisotopic): 330.0884 | AlogP: 2.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.97 |
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):