| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475202
Max Phase: Preclinical
Molecular Formula: C30H30N10O
Molecular Weight: 546.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C#N)c2)ccc1-c1cnc(NC2CC2)c2ncnn12
Standard InChI: InChI=1S/C30H30N10O/c1-18-12-21(10-11-23(18)24-16-32-27(35-20-8-9-20)28-33-17-34-40(24)28)36-29(41)37-26-14-25(30(2,3)4)38-39(26)22-7-5-6-19(13-22)15-31/h5-7,10-14,16-17,20H,8-9H2,1-4H3,(H,32,35)(H2,36,37,41)
Standard InChI Key: JBTBFUMFKJTXQM-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: 546.64 | Molecular Weight (Monoisotopic): 546.2604 | AlogP: 5.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.85 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 1.90 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -2.12 |
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):