| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275331
Max Phase: Preclinical
Molecular Formula: C19H17ClN2OS
Molecular Weight: 356.88
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(Cl)c1
Standard InChI: InChI=1S/C19H17ClN2OS/c1-11(2)18(23)19-22-10-17(24-19)14-6-7-21-9-15(14)13-5-4-12(3)8-16(13)20/h4-11H,1-3H3
Standard InChI Key: PURJEHNDMPZCCY-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 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: 356.88 | Molecular Weight (Monoisotopic): 356.0750 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.76 |
References
| 1. Manetti F.. (2018) Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials., 155 [PMID:29908439] [10.1016/j.ejmech.2018.06.016] |
Source
Source(1):