| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2145376
Max Phase: Preclinical
Molecular Formula: C23H21FN4O3
Molecular Weight: 420.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)cc(OC)c1
Standard InChI: InChI=1S/C23H21FN4O3/c1-15-21(22(29)25-17-12-19(30-2)14-20(13-17)31-3)23(27-10-4-5-11-27)28(26-15)18-8-6-16(24)7-9-18/h4-14H,1-3H3,(H,25,29)
Standard InChI Key: IVTICPQNGOJJIR-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: 420.44 | Molecular Weight (Monoisotopic): 420.1598 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.53 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):