| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207442
Max Phase: Preclinical
Molecular Formula: C19H24N6O2
Molecular Weight: 368.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(CO)[nH]n2)cc1
Standard InChI: InChI=1S/C19H24N6O2/c1-12-5-7-14(8-6-12)25-17(10-15(24-25)19(2,3)4)21-18(27)20-16-9-13(11-26)22-23-16/h5-10,26H,11H2,1-4H3,(H3,20,21,22,23,27)
Standard InChI Key: WQBOPYHAIOMYCK-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: 368.44 | Molecular Weight (Monoisotopic): 368.1961 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.40 | CX Basic pKa: 2.01 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.71 |
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):