| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262255
Max Phase: Preclinical
Molecular Formula: C28H27ClN2O4S
Molecular Weight: 523.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C28H27ClN2O4S/c1-4-34-27(32)23-17(2)30-18(3)24(28(33)35-15-14-19-8-6-5-7-9-19)25(23)22-16-36-26(31-22)20-10-12-21(29)13-11-20/h5-13,16,25,30H,4,14-15H2,1-3H3
Standard InChI Key: JPZKNUWZGKQQAI-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-dependent L-type calcium channel subunit alpha-1C 242 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: 523.05 | Molecular Weight (Monoisotopic): 522.1380 | AlogP: 6.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.96 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.98 |
References
| 1. Samzadeh-Kermani A, Shafaroodi H, Miri R, Mirkhani H, Vosooghi M, Shafiee A. (2009) Lipophilic 2-(4-chlorophenyl)-4-thiazolyl-1,4-dihydropyridines: synthesis, calcium channel antagonist activity, and protection against pentylenetetrazole-induced seizure, 18 (2): [10.1007/s00044-008-9112-5] |
Source
Source(1):