| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2004169
Max Phase: Preclinical
Molecular Formula: C23H20FN7O2S
Molecular Weight: 477.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)c1nc2ccccc2n1C
Standard InChI: InChI=1S/C23H20FN7O2S/c1-13(22-26-16-9-5-6-10-17(16)30(22)2)25-20(33)12-34-23-28-21(14-7-3-4-8-15(14)24)27-18-11-19(32)29-31(18)23/h3-11,13H,12H2,1-2H3,(H,25,33)(H,29,32)
Standard InChI Key: DJCBIESWOKKQRK-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 477.53 | Molecular Weight (Monoisotopic): 477.1383 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.92 | CX Basic pKa: 4.68 | CX LogP: 2.71 | CX LogD: 2.61 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):