| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3800261
Max Phase: Preclinical
Molecular Formula: C26H32N6O3
Molecular Weight: 476.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCC5)CC2)c1
Standard InChI: InChI=1S/C26H32N6O3/c1-31(2)26(25(34)29-18-7-4-6-17(14-18)15-21(33)35-3)10-12-32(13-11-26)24-22-19-8-5-9-20(19)30-23(22)27-16-28-24/h4,6-7,14,16H,5,8-13,15H2,1-3H3,(H,29,34)(H,27,28,30)
Standard InChI Key: AJUWMHFAMFBWMN-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 2 949 Activities
Plasma 7708 Activities
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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: 476.58 | Molecular Weight (Monoisotopic): 476.2536 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 7.84 | CX LogP: 2.94 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.53 | Np Likeness Score: -1.03 |
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):