| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449225
Max Phase: Preclinical
Molecular Formula: C13H18Cl2N2O4S
Molecular Weight: 369.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCCN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Standard InChI: InChI=1S/C13H18Cl2N2O4S/c1-17(6-3-7-21-2)22(19,20)12-8-10(4-5-11(12)15)16-13(18)9-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,18)
Standard InChI Key: YGEIEJHWKWARAH-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione transferase omega 1 164 Activities
Associated Targets(non-human)
Glutathione S-transferase omega-1 11 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: 369.27 | Molecular Weight (Monoisotopic): 368.0364 | AlogP: 2.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -2.26 |
References
| 1. Xie Y, Tummala P, Oakley AJ, Deora GS, Nakano Y, Rooke M, Cuellar ME, Strasser JM, Dahlin JL, Walters MA, Casarotto MG, Board PG, Baell JB.. (2020) Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors., 63 (6): [PMID:32105470] [10.1021/acs.jmedchem.9b01391] |
Source
Source(1):