| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585551
Max Phase: Preclinical
Molecular Formula: C14H13ClN2O2
Molecular Weight: 276.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(NCC(O)CCl)c3cccc1c23
Standard InChI: InChI=1S/C14H13ClN2O2/c15-6-8(18)7-16-11-4-5-12-13-9(11)2-1-3-10(13)14(19)17-12/h1-5,8,16,18H,6-7H2,(H,17,19)
Standard InChI Key: CJZMVXFCMQYUQK-UHFFFAOYSA-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: 276.72 | Molecular Weight (Monoisotopic): 276.0666 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 3.43 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.56 |
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):