| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290037
Max Phase: Preclinical
Molecular Formula: C31H38N8O3
Molecular Weight: 570.70
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34)
Standard InChI Key: LGMDJFPPNVPECO-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
LIM domain kinase 2 949 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: 570.70 | Molecular Weight (Monoisotopic): 570.3067 | AlogP: 4.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.66 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 8.82 | CX LogP: 4.05 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
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):