| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4552889
Max Phase: Preclinical
Molecular Formula: C30H31FN8O
Molecular Weight: 538.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)ccc1-c1cnc(NC2CC2)c2nccn12
Standard InChI: InChI=1S/C30H31FN8O/c1-18-15-21(9-12-23(18)24-17-33-27(34-20-7-8-20)28-32-13-14-38(24)28)35-29(40)36-26-16-25(30(2,3)4)37-39(26)22-10-5-19(31)6-11-22/h5-6,9-17,20H,7-8H2,1-4H3,(H,33,34)(H2,35,36,40)
Standard InChI Key: NKXGUPHVNODLSQ-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 7 1167 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: 538.63 | Molecular Weight (Monoisotopic): 538.2605 | AlogP: 6.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 3.60 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -1.93 |
References
| 1. Kang SJ, Lee JW, Chung SH, Jang SY, Choi J, Suh KH, Kim YH, Ham YJ, Min KH.. (2019) Synthesis and anti-tumor activity of imidazopyrazines as TAK1 inhibitors., 163 [PMID:30576901] [10.1016/j.ejmech.2018.12.025] |
Source
Source(1):