| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865331
Max Phase: Preclinical
Molecular Formula: C28H30N8O
Molecular Weight: 494.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cc(N4CCOCC4)cc(-n4cnc(C5CC5)c4)c3)c2c1
Standard InChI: InChI=1S/C28H30N8O/c1-18(2)36-17-30-33-28(36)20-5-6-25-24(13-20)27(32-31-25)21-11-22(34-7-9-37-10-8-34)14-23(12-21)35-15-26(29-16-35)19-3-4-19/h5-6,11-19H,3-4,7-10H2,1-2H3,(H,31,32)
Standard InChI Key: AGQOBTLSVLYGGF-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: 494.60 | Molecular Weight (Monoisotopic): 494.2543 | AlogP: 4.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 5.75 | CX LogP: 3.84 | CX LogD: 3.83 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.48 |
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):