| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3798270
Max Phase: Preclinical
Molecular Formula: C27H32N8O
Molecular Weight: 484.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1(C(=O)Nc2cccc(-c3cc[nH]n3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C27H32N8O/c1-34(2)27(26(36)31-19-7-5-6-18(16-19)21-10-13-30-33-21)11-14-35(15-12-27)25-23-20-8-3-4-9-22(20)32-24(23)28-17-29-25/h5-7,10,13,16-17H,3-4,8-9,11-12,14-15H2,1-2H3,(H,30,33)(H,31,36)(H,28,29,32)
Standard InChI Key: PAOKFNVXQHEMAT-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: 484.61 | Molecular Weight (Monoisotopic): 484.2699 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 7.82 | CX LogP: 3.94 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.47 |
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):