| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3798412
Max Phase: Preclinical
Molecular Formula: C26H30F2N6O3
Molecular Weight: 512.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
Standard InChI: InChI=1S/C26H30F2N6O3/c1-37-20(35)12-16-3-2-4-17(11-16)32-24(36)25(14-29)7-9-34(10-8-25)23-21-18-13-26(27,28)6-5-19(18)33-22(21)30-15-31-23/h2-4,11,15H,5-10,12-14,29H2,1H3,(H,32,36)(H,30,31,33)
Standard InChI Key: GBGCCWYYTLPKCJ-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 2 949 Activities
Plasma 7708 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 512.56 | Molecular Weight (Monoisotopic): 512.2347 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.23 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.46 | CX Basic pKa: 9.16 | CX LogP: 2.38 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -0.70 |
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):