| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA165049
Max Phase: Preclinical
Molecular Formula: C24H29F3N2O
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
Standard InChI: InChI=1S/C24H29F3N2O/c1-5-17-9-11-18(12-10-17)19-15-20-21(24(25,26)27)7-6-8-22(20)29(14-13-28(3)4)23(30)16(19)2/h6-12,16,19H,5,13-15H2,1-4H3/t16-,19-/m1/s1
Standard InChI Key: MQZVQWKSGFGCNS-VQIMIIECSA-N
Associated Targets(Human)
CACNA1S Tclin Voltage-gated L-type calcium channel alpha-1S subunit (46 Activities)
Associated Targets(non-human)
Cacna1c Voltage-gated L-type calcium channel (1164 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: 418.50 | Molecular Weight (Monoisotopic): 418.2232 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.19 | CX LogP: 5.64 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.54 |
References
| 1. Kimball SD, Floyd DM, Das J, Hunt JT, Krapcho J, Rovnyak G, Duff KJ, Lee VG, Moquin RV, Turk CF.. (1992) Benzazepinone calcium channel blockers. 4. Structure-activity overview and intracellular binding site., 35 (4): [PMID:1311765] [10.1021/jm00082a020] |
Source
Source(1):