| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280652
Max Phase: Preclinical
Molecular Formula: C17H16BrNO4
Molecular Weight: 378.22
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)c(/C=C/c2ccc(C(=O)NO)cc2)cc1OC
Standard InChI: InChI=1S/C17H16BrNO4/c1-22-15-9-13(14(18)10-16(15)23-2)8-5-11-3-6-12(7-4-11)17(20)19-21/h3-10,21H,1-2H3,(H,19,20)/b8-5+
Standard InChI Key: KJVSGEXYQFXTKC-VMPITWQZSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1 3916 Activities
THP-1 11052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A549 127892 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: | 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: 378.22 | Molecular Weight (Monoisotopic): 377.0263 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: -0.27 |
References
| 1. Song Y, Zhang H, Yang X, Shi Y, Yu B.. (2022) Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021., 228 [PMID:34915312] [10.1016/j.ejmech.2021.114042] |
Source
Source(1):