| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470058
Max Phase: Preclinical
Molecular Formula: C31H31N9O
Molecular Weight: 545.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C#N)cc2)ccc1-c1cnc(NC2CC2)c2nccn12
Standard InChI: InChI=1S/C31H31N9O/c1-19-15-22(9-12-24(19)25-18-34-28(35-21-7-8-21)29-33-13-14-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-10-5-20(17-32)6-11-23/h5-6,9-16,18,21H,7-8H2,1-4H3,(H,34,35)(H2,36,37,41)
Standard InChI Key: NSAKQECYAQTGQU-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: 545.65 | Molecular Weight (Monoisotopic): 545.2652 | AlogP: 6.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 3.60 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | 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):