| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797634
Max Phase: Preclinical
Molecular Formula: C26H33N7O3
Molecular Weight: 491.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
Standard InChI: InChI=1S/C26H33N7O3/c1-31(2)25(35)36-18-8-5-7-17(15-18)29-24(34)26(32(3)4)11-13-33(14-12-26)23-21-19-9-6-10-20(19)30-22(21)27-16-28-23/h5,7-8,15-16H,6,9-14H2,1-4H3,(H,29,34)(H,27,28,30)
Standard InChI Key: FQQRNYQTYDWOME-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 |
|---|
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: 491.60 | Molecular Weight (Monoisotopic): 491.2645 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 7.82 | CX LogP: 2.88 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -1.21 |
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):