| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873179
Max Phase: Preclinical
Molecular Formula: C25H25N7O
Molecular Weight: 439.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cnc(C3CC3)c2)cc1-c1n[nH]c2ccc(-c3nncn3C(C)C)cc12
Standard InChI: InChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-8-21-19(10-17)24(29-28-21)20-11-18(7-9-23(20)33-3)31-12-22(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29)
Standard InChI Key: KOKISLUVWDXKLL-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: 439.52 | Molecular Weight (Monoisotopic): 439.2121 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 5.76 | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.30 |
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):