| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207822
Max Phase: Preclinical
Molecular Formula: C25H28N6O2
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cc1
Standard InChI: InChI=1S/C25H28N6O2/c1-16-6-10-18(11-7-16)31-23(15-21(30-31)25(2,3)4)27-24(32)26-22-14-20(28-29-22)17-8-12-19(33-5)13-9-17/h6-15H,1-5H3,(H3,26,27,28,29,32)
Standard InChI Key: MEQXGXGOGMJMSK-UHFFFAOYSA-N
Associated Targets(Human)
Protein tyrosine kinase 2 beta 2827 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: 444.54 | Molecular Weight (Monoisotopic): 444.2274 | AlogP: 5.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 2.05 | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.76 |
References
| 1. Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X.. (2012) Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors., 22 (24): [PMID:23153798] [10.1016/j.bmcl.2012.10.039] |
Source
Source(1):