| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA123085
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CCNC(=O)c1ccc(-c2nc(-c3ccccc3)no2)cc1
Standard InChI: InChI=1S/C21H23N3O2/c1-21(2,3)13-14-22-19(25)16-9-11-17(12-10-16)20-23-18(24-26-20)15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,22,25)
Standard InChI Key: BVYBDBBNQKYRTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated potassium channel subunit Kv7.1 54 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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.55 |
References
| 1. Lloyd J, Schmidt JB, Rovnyak G, Ahmad S, Atwal KS, Bisaha SN, Doweyko LM, Stein PD, Traeger SC, Mathur A, Conder ML, DiMarco J, Harper TW, Jenkins-West T, Levesque PC, Normandin DE, Russell AD, Serafino RP, Smith MA, Lodge NJ.. (2001) Design and synthesis of 4-substituted benzamides as potent, selective, and orally bioavailable I(Ks) blockers., 44 (23): [PMID:11689063] [10.1021/jm015505u] |
Source
Source(1):