| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1795980
Max Phase: Preclinical
Molecular Formula: C16H15F2NO
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Standard InChI: InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
Standard InChI Key: FEABGXGNJUOXAX-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: 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: 275.30 | Molecular Weight (Monoisotopic): 275.1122 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 3.19 | CX LogD: 1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -0.54 |
References
| 1. Benelkebir H, Hodgkinson C, Duriez PJ, Hayden AL, Bulleid RA, Crabb SJ, Packham G, Ganesan A.. (2011) Enantioselective synthesis of tranylcypromine analogues as lysine demethylase (LSD1) inhibitors., 19 (12): [PMID:21382717] [10.1016/j.bmc.2011.02.017] |
| 2. Lohse B, Kristensen JL, Kristensen LH, Agger K, Helin K, Gajhede M, Clausen RP.. (2011) Inhibitors of histone demethylases., 19 (12): [PMID:21596573] [10.1016/j.bmc.2011.01.046] |
| 3. Suzuki T, Miyata N.. (2011) Lysine demethylases inhibitors., 54 (24): [PMID:21955276] [10.1021/jm201048w] |
| 4. Sorna V, Theisen ER, Stephens B, Warner SL, Bearss DJ, Vankayalapati H, Sharma S.. (2013) High-throughput virtual screening identifies novel N'-(1-phenylethylidene)-benzohydrazides as potent, specific, and reversible LSD1 inhibitors., 56 (23): [PMID:24237195] [10.1021/jm400870h] |
| 5. 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):