| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878217
Max Phase: Preclinical
Molecular Formula: C22H22N6O
Molecular Weight: 386.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(C(=O)NC4CC4)c3)c2c1
Standard InChI: InChI=1S/C22H22N6O/c1-13(2)28-12-23-27-21(28)15-6-9-19-18(11-15)20(26-25-19)14-4-3-5-16(10-14)22(29)24-17-7-8-17/h3-6,9-13,17H,7-8H2,1-2H3,(H,24,29)(H,25,26)
Standard InChI Key: YQKFGJDMUBRJPX-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 5 1965 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: 386.46 | Molecular Weight (Monoisotopic): 386.1855 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 2.23 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.72 |
References
| 1. Hou S, Yang X, Yang Y, Tong Y, Chen Q, Wan B, Wei R, Lu T, Chen Y, Hu Q.. (2021) Design, synthesis and biological evaluation of 1H-indazole derivatives as novel ASK1 inhibitors., 220 [PMID:33906048] [10.1016/j.ejmech.2021.113482] |
Source
Source(1):