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ID: ALA3856070
Max Phase: Preclinical
Molecular Formula: C11H15BrN2O4S
Molecular Weight: 351.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NS(=O)(=O)Nc1ccccc1Br
Standard InChI: InChI=1S/C11H15BrN2O4S/c1-11(2,3)18-10(15)14-19(16,17)13-9-7-5-4-6-8(9)12/h4-7,13H,1-3H3,(H,14,15)
Standard InChI Key: DGIPSOYFGRRDRH-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Associated Targets(non-human)
Ferritin light chain 43324 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: 351.22 | Molecular Weight (Monoisotopic): 349.9936 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.50 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.73 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 1.38 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):