| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800357
Max Phase: Preclinical
Molecular Formula: C28H32N6OS
Molecular Weight: 500.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1(C(=O)Nc2cccc(-c3cccs3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C28H32N6OS/c1-33(2)28(27(35)31-20-8-5-7-19(17-20)23-11-6-16-36-23)12-14-34(15-13-28)26-24-21-9-3-4-10-22(21)32-25(24)29-18-30-26/h5-8,11,16-18H,3-4,9-10,12-15H2,1-2H3,(H,31,35)(H,29,30,32)
Standard InChI Key: YZEBEKHXMANRDT-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 2 949 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: 500.67 | Molecular Weight (Monoisotopic): 500.2358 | AlogP: 5.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 7.83 | CX LogP: 5.03 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.49 |
References
| 1. Alen J, Bourin A, Boland S, Geraets J, Schroeders P, Defert O. (2016) Tetrahydro-pyrimido-indoles as selective LIMK inhibitors: synthesis, selectivity profiling and structureactivity studies, 7 (3): [10.1039/C5MD00473J] |
Source
Source(1):