| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA353757
Max Phase: Preclinical
Molecular Formula: C24H29BrN2O5
Molecular Weight: 505.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2Cc3c(ccc(Br)c3OC)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
Standard InChI: InChI=1S/C24H29BrN2O5/c1-15(28)32-23-18(16-6-8-17(30-4)9-7-16)14-19-21(11-10-20(25)22(19)31-5)27(24(23)29)13-12-26(2)3/h6-11,18,23H,12-14H2,1-5H3/t18-,23+/m0/s1
Standard InChI Key: SWYMEYHNHCWMGX-FDDCHVKYSA-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: 505.41 | Molecular Weight (Monoisotopic): 504.1260 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 3.37 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: 0.15 |
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):