| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201485
Max Phase: Preclinical
Molecular Formula: C13H17ClN6O
Molecular Weight: 308.77
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl
Standard InChI: InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)
Standard InChI Key: HSFMSVIZAIBADX-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase 7 929 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: 308.77 | Molecular Weight (Monoisotopic): 308.1152 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.87 |
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):