| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4866123
Max Phase: Preclinical
Molecular Formula: C23H23N7O
Molecular Weight: 413.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCn1cc(-c2cccc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
Standard InChI: InChI=1S/C23H23N7O/c1-15(2)30-13-24-28-23(30)18-7-8-21-20(10-18)22(27-26-21)17-6-4-5-16(9-17)19-11-25-29(12-19)14-31-3/h4-13,15H,14H2,1-3H3,(H,26,27)
Standard InChI Key: AOSNBGSBYQTXCR-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: 413.49 | Molecular Weight (Monoisotopic): 413.1964 | AlogP: 4.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 2.39 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.63 |
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):