| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869497
Max Phase: Preclinical
Molecular Formula: C24H21N7
Molecular Weight: 407.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(-c2n[nH]c3ccc(-c4nncn4C4CC4)cc23)cc(-n2cnc(C3CC3)c2)c1
Standard InChI: InChI=1S/C24H21N7/c1-2-16(10-19(3-1)30-12-22(25-13-30)15-4-5-15)23-20-11-17(6-9-21(20)27-28-23)24-29-26-14-31(24)18-7-8-18/h1-3,6,9-15,18H,4-5,7-8H2,(H,27,28)
Standard InChI Key: JNHBXSMZBOTNJK-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: 407.48 | Molecular Weight (Monoisotopic): 407.1858 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 5.75 | CX LogP: 3.64 | CX LogD: 3.63 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.54 |
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):