| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2145296
Max Phase: Preclinical
Molecular Formula: C20H23N5O4S
Molecular Weight: 429.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(SCC(=O)N(C)CC(=O)Nc2cccc(OC)c2)nnc1-c1ccco1
Standard InChI: InChI=1S/C20H23N5O4S/c1-4-25-19(16-9-6-10-29-16)22-23-20(25)30-13-18(27)24(2)12-17(26)21-14-7-5-8-15(11-14)28-3/h5-11H,4,12-13H2,1-3H3,(H,21,26)
Standard InChI Key: XVTVPCAPZSSGJJ-UHFFFAOYSA-N
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 429.50 | Molecular Weight (Monoisotopic): 429.1471 | AlogP: 2.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 0.41 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -2.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):