| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584747
Max Phase: Preclinical
Molecular Formula: C16H13N5O2
Molecular Weight: 307.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C1/Nc2ccccc2NC1=O)N/N=C/c1ccccn1
Standard InChI: InChI=1S/C16H13N5O2/c22-15(21-18-10-11-5-3-4-8-17-11)9-14-16(23)20-13-7-2-1-6-12(13)19-14/h1-10,19H,(H,20,23)(H,21,22)/b14-9+,18-10+
Standard InChI Key: NGQGRWQQUCRXQM-FCJXZZIYSA-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: 307.31 | Molecular Weight (Monoisotopic): 307.1069 | AlogP: 1.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 3.05 | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -1.13 |
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):