| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281138
Max Phase: Preclinical
Molecular Formula: C19H31ClN2O4S
Molecular Weight: 418.99
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
Standard InChI: InChI=1S/C19H31ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-22-17-14-16(20)18(27(21,25)26)13-15(17)19(23)24/h13-14,22H,2-12H2,1H3,(H,23,24)(H2,21,25,26)
Standard InChI Key: DZEMJTMVLVISMW-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: 418.99 | Molecular Weight (Monoisotopic): 418.1693 | AlogP: 5.02 | #Rotatable Bonds: 14 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.29 | CX Basic pKa: 0.26 | CX LogP: 5.84 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.93 |
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):