| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219342
Max Phase: Preclinical
Molecular Formula: C26H22N4O2
Molecular Weight: 422.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2cc(C)nc(Nc3ccc(-c4cc5ccccc5o4)cc3)n2)cc1
Standard InChI: InChI=1S/C26H22N4O2/c1-17-15-25(28-20-11-13-22(31-2)14-12-20)30-26(27-17)29-21-9-7-18(8-10-21)24-16-19-5-3-4-6-23(19)32-24/h3-16H,1-2H3,(H2,27,28,29,30)
Standard InChI Key: MOZKZRLOVLUQOM-UHFFFAOYSA-N
Associated Targets(Human)
Cysteine protease ATG4B 985 Activities
HCT-116 91556 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: | 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: 422.49 | Molecular Weight (Monoisotopic): 422.1743 | AlogP: 6.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 5.20 | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.80 |
References
| 1. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J.. (2021) Targeting Atg4B for cancer therapy: Chemical mediators., 209 [PMID:33077263] [10.1016/j.ejmech.2020.112917] |
Source
Source(1):