| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286659
Max Phase: Preclinical
Molecular Formula: C24H23FN6O2
Molecular Weight: 446.49
Associated Items:
Representations
Canonical SMILES: Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3F)c12
Standard InChI: InChI=1S/C24H23FN6O2/c1-13(2)29-23(32)15-5-4-6-16(9-15)30-24(33)31-17-7-8-18(19(25)10-17)21-20-14(3)11-26-22(20)28-12-27-21/h4-13H,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)
Standard InChI Key: UIVVRYOORUQDIX-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 1 2329 Activities
Rho-associated protein kinase 2 6206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 446.49 | Molecular Weight (Monoisotopic): 446.1867 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 3.32 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.36 |
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):