| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271611
Max Phase: Preclinical
Molecular Formula: C21H35ClN2O4S
Molecular Weight: 447.04
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
Standard InChI: InChI=1S/C21H35ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-19-16-18(22)20(29(23,27)28)15-17(19)21(25)26/h15-16,24H,2-14H2,1H3,(H,25,26)(H2,23,27,28)
Standard InChI Key: WDKKHQZZJGDNEQ-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: 447.04 | Molecular Weight (Monoisotopic): 446.2006 | AlogP: 5.80 | #Rotatable Bonds: 16 |
| 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: 6.73 | CX LogD: 3.76 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.87 |
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):