| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869354
Max Phase: Preclinical
Molecular Formula: C23H15F3N6O
Molecular Weight: 448.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C23H15F3N6O/c24-23(25,26)16-7-4-13(5-8-16)22(33)29-17-3-1-2-14(10-17)20-18-11-15(21-27-12-28-32-21)6-9-19(18)30-31-20/h1-12H,(H,29,33)(H,30,31)(H,27,28,32)
Standard InChI Key: YFRDNXJGBBFBBF-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: 448.41 | Molecular Weight (Monoisotopic): 448.1259 | AlogP: 5.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 2.54 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.68 |
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):