| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865938
Max Phase: Preclinical
Molecular Formula: C19H19N5O2S
Molecular Weight: 381.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c2c1
Standard InChI: InChI=1S/C19H19N5O2S/c1-12(2)24-11-20-23-19(24)14-7-8-17-16(10-14)18(22-21-17)13-5-4-6-15(9-13)27(3,25)26/h4-12H,1-3H3,(H,21,22)
Standard InChI Key: MQGWVQDWLUOSQY-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: 381.46 | Molecular Weight (Monoisotopic): 381.1259 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 2.23 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.87 |
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):