| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275515
Max Phase: Preclinical
Molecular Formula: C20H17F3N2O2S
Molecular Weight: 406.43
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H17F3N2O2S/c1-11(2)18(26)19-25-10-17(28-19)14-6-7-24-9-15(14)13-5-4-12(27-3)8-16(13)20(21,22)23/h4-11H,1-3H3
Standard InChI Key: KLYBRRHNJXSSSZ-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 406.43 | Molecular Weight (Monoisotopic): 406.0963 | AlogP: 5.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.52 |
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):