| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3885321
Max Phase: Preclinical
Molecular Formula: C21H20FN5O
Molecular Weight: 377.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1ccc(F)cc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
Standard InChI: InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m1/s1
Standard InChI Key: KWJOTUQSCIOUKF-CYBMUJFWSA-N
Associated Targets(Human)
Serine/threonine-protein kinase c-TAK1 2532 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 377.42 | Molecular Weight (Monoisotopic): 377.1652 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 5.27 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.27 |
References
| 1. Haidle AM, Childers KK, Zabierek AA, Katz JD, Jewell JP, Hou Y, Altman MD, Szewczak A, Chen D, Harsch A, Hayashi M, Warren L, Hutton M, Nuthall H, Stanton MG, Davies IW, Munoz B, Northrup A.. (2017) MARK inhibitors: Declaring a No-Go decision on a chemical series based on extensive DMPK experimentation., 27 (1): [PMID:27894874] [10.1016/j.bmcl.2016.08.066] |
Source
Source(1):