| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3798361
Max Phase: Preclinical
Molecular Formula: C29H33N7O
Molecular Weight: 495.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1(C(=O)Nc2cccc(-c3ccncc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C29H33N7O/c1-35(2)29(28(37)33-22-7-5-6-21(18-22)20-10-14-30-15-11-20)12-16-36(17-13-29)27-25-23-8-3-4-9-24(23)34-26(25)31-19-32-27/h5-7,10-11,14-15,18-19H,3-4,8-9,12-13,16-17H2,1-2H3,(H,33,37)(H,31,32,34)
Standard InChI Key: ZQYHTGNJVMVCGP-UHFFFAOYSA-N
Associated Targets(Human)
LIM domain kinase 2 949 Activities
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 |
|---|
Properties
| Molecular Weight: 495.63 | Molecular Weight (Monoisotopic): 495.2747 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 7.84 | CX LogP: 4.03 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.16 |
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):