| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417782
Max Phase: Preclinical
Molecular Formula: C21H15F5N4O3S
Molecular Weight: 498.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
Standard InChI: InChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
Standard InChI Key: UDMSNYGPWRZYKM-UHFFFAOYSA-N
Associated Targets(non-human)
Succinate-ubiquinone oxidoreductase 9 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: 498.43 | Molecular Weight (Monoisotopic): 498.0785 | AlogP: 5.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -2.08 |
References
| 1. Xiong L, Zhu XL, Shen YQ, Wishwajith WK, Li K, Yang GF.. (2015) Discovery of N-benzoxazol-5-yl-pyrazole-4-carboxamides as nanomolar SQR inhibitors., 95 [PMID:25841198] [10.1016/j.ejmech.2015.03.060] |
Source
Source(1):