| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982310
Max Phase: Preclinical
Molecular Formula: C23H20N2O6S
Molecular Weight: 452.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1OC(C(=O)C1=C(O)C(=O)N(c3nc(C)c(C)s3)C1c1ccco1)C2
Standard InChI: InChI=1S/C23H20N2O6S/c1-11-12(2)32-23(24-11)25-18(14-8-5-9-30-14)17(20(27)22(25)28)19(26)16-10-13-6-4-7-15(29-3)21(13)31-16/h4-9,16,18,27H,10H2,1-3H3
Standard InChI Key: JNKCFLBWTWZUQS-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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 452.49 | Molecular Weight (Monoisotopic): 452.1042 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.10 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.81 |
References
| 1. Geldenhuys WJ, Yonutas HM, Morris DL, Sullivan PG, Darvesh AS, Leeper TC.. (2016) Identification of small molecules that bind to the mitochondrial protein mitoNEET., 26 (21): [PMID:27687671] [10.1016/j.bmcl.2016.09.009] |
Source
Source(1):