| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275408
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O4S
Molecular Weight: 416.89
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccc(-c3ccccc3)cc2)cc1Cl
Standard InChI: InChI=1S/C20H17ClN2O4S/c21-17-11-18(16(20(24)25)10-19(17)28(22,26)27)23-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,23H,12H2,(H,24,25)(H2,22,26,27)
Standard InChI Key: BKMLXDYUHGWQBP-UHFFFAOYSA-N
Associated Targets(Human)
CDGSH iron-sulfur domain-containing protein 1 222 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.89 | Molecular Weight (Monoisotopic): 416.0598 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
References
| 1. Newton E, Starcovic SA, Menze M, Konkle ME, Long TE, Hazlehurst LA, Huber JD, Robart AR, Geldenhuys WJ.. (2023) Development of a fluorescence screening assay for binding partners of the iron-sulfur mitochondrial protein mitoNEET., 89 [PMID:37137430] [10.1016/j.bmcl.2023.129310] |
Source
Source(1):