| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5169921
Max Phase: Preclinical
Molecular Formula: C18H19N5O3
Molecular Weight: 353.38
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1
Standard InChI: InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)
Standard InChI Key: GYKHVLWAQGEZTM-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ITK/TSK 3699 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 353.38 | Molecular Weight (Monoisotopic): 353.1488 | AlogP: 2.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.43 |
References
| 1. Pan Y, Mader MM.. (2022) Principles of Kinase Allosteric Inhibition and Pocket Validation., 65 (7.0): [PMID:35312319] [10.1021/acs.jmedchem.2c00073] |
Source
Source(1):