| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2145175
Max Phase: Preclinical
Molecular Formula: C18H23N5O2S
Molecular Weight: 373.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)ccn2n1
Standard InChI: InChI=1S/C18H23N5O2S/c1-18(2,3)15-12-17-21-16(9-11-23(17)22-15)20-10-8-13-4-6-14(7-5-13)26(19,24)25/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,21)(H2,19,24,25)
Standard InChI Key: XEUBVBJWFSSLSE-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: 373.48 | Molecular Weight (Monoisotopic): 373.1572 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 2.15 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):