| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3638033
Max Phase: Preclinical
Molecular Formula: C27H27ClNO4+
Molecular Weight: 464.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC)C[N+]1(Cc3ccc(Cl)cc3)CCc3cc4c(cc3C1C2)OCO4
Standard InChI: InChI=1S/C27H27ClNO4/c1-30-24-8-5-18-11-23-21-13-26-25(32-16-33-26)12-19(21)9-10-29(23,15-22(18)27(24)31-2)14-17-3-6-20(28)7-4-17/h3-8,12-13,23H,9-11,14-16H2,1-2H3/q+1
Standard InChI Key: JFHJIDRQICNTGZ-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: 464.97 | Molecular Weight (Monoisotopic): 464.1623 | AlogP: 5.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: 0.80 |
References
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source
Source(1):