| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2262254
Max Phase: Preclinical
Molecular Formula: C27H25ClN2O4S
Molecular Weight: 509.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)C1c1csc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C27H25ClN2O4S/c1-16-22(26(31)33-3)24(21-15-35-25(30-21)19-9-11-20(28)12-10-19)23(17(2)29-16)27(32)34-14-13-18-7-5-4-6-8-18/h4-12,15,24,29H,13-14H2,1-3H3
Standard InChI Key: QNZKNIJWECXBRC-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: 509.03 | Molecular Weight (Monoisotopic): 508.1224 | AlogP: 5.66 | #Rotatable Bonds: 7 |
| 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: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.94 |
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):