| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4872682
Max Phase: Preclinical
Molecular Formula: C19H20BrNO
Molecular Weight: 358.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1CNC1CC12CCc1ccccc12
Standard InChI: InChI=1S/C19H20BrNO/c1-22-17-7-6-15(20)10-14(17)12-21-18-11-19(18)9-8-13-4-2-3-5-16(13)19/h2-7,10,18,21H,8-9,11-12H2,1H3
Standard InChI Key: UNXZAGITEDCKMQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1 3916 Activities
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysine-specific histone demethylase 1B 147 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.28 | Molecular Weight (Monoisotopic): 357.0728 | AlogP: 4.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.45 | CX LogP: 4.53 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.01 |
References
| 1. Dai XJ, Liu Y, Xiong XP, Xue LP, Zheng YC, Liu HM.. (2020) Tranylcypromine Based Lysine-Specific Demethylase 1 Inhibitor: Summary and Perspective., 63 (23.0): [PMID:32931269] [10.1021/acs.jmedchem.0c00919] |
Source
Source(1):