| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4586459
Max Phase: Preclinical
Molecular Formula: C17H12Cl2N4O3
Molecular Weight: 391.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C1/Nc2cc(Cl)c(Cl)cc2NC1=O)N/N=C/c1ccccc1O
Standard InChI: InChI=1S/C17H12Cl2N4O3/c18-10-5-12-13(6-11(10)19)22-17(26)14(21-12)7-16(25)23-20-8-9-3-1-2-4-15(9)24/h1-8,21,24H,(H,22,26)(H,23,25)/b14-7+,20-8+
Standard InChI Key: BXBWARFTKSNDEJ-BOQZEXEDSA-N
Associated Targets(Human)
Cysteine protease ATG4B 985 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 391.21 | Molecular Weight (Monoisotopic): 390.0286 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 0.40 | CX LogP: 2.57 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -0.83 |
References
| 1. Quintana M, Bilbao A, Comas-Barceló J, Bujons J, Triola G.. (2019) Identification of benzo[cd]indol-2(1H)-ones as novel Atg4B inhibitors via a structure-based virtual screening and a novel AlphaScreen assay., 178 [PMID:31226656] [10.1016/j.ejmech.2019.05.086] |
Source
Source(1):