| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871624
Max Phase: Preclinical
Molecular Formula: C22H24N6O2
Molecular Weight: 404.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)c1cccc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)c1
Standard InChI: InChI=1S/C22H24N6O2/c1-14(2)28-13-24-27-21(28)16-7-8-19-18(12-16)20(26-25-19)15-5-4-6-17(11-15)22(29)23-9-10-30-3/h4-8,11-14H,9-10H2,1-3H3,(H,23,29)(H,25,26)
Standard InChI Key: LPIPFBRHOLOACR-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: 404.47 | Molecular Weight (Monoisotopic): 404.1961 | AlogP: 3.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 2.23 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.79 |
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):