| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283367
Max Phase: Preclinical
Molecular Formula: C23H30N6O
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
Standard InChI: InChI=1S/C23H30N6O/c1-22(2)11-17(12-23(3,4)28-22)29(5)21-9-8-19(26-27-21)18-7-6-15(10-20(18)30)16-13-24-25-14-16/h6-10,13-14,17,28,30H,11-12H2,1-5H3,(H,24,25)
Standard InChI Key: XSBJQWNBBMWICJ-UHFFFAOYSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 406.53 | Molecular Weight (Monoisotopic): 406.2481 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.96 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 10.34 | CX LogP: 2.05 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.95 |
References
| 1. Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.. (2018) Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA)., 61 (24): [PMID:30407821] [10.1021/acs.jmedchem.8b01291] |
| 2. Valeur E, Jimonet P.. (2018) New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm., 61 (20): [PMID:29851477] [10.1021/acs.jmedchem.8b00378] |
| 3. Palacios DS.. (2022) Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities., 65 (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491] |
Source
Source(1):