| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3638036
Max Phase: Preclinical
Molecular Formula: C30H28N2O3
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C30H28N2O3/c1-35-28-14-6-10-25(30(28)32(33)34)11-7-19-31-20-17-24(18-21-31)29-26-12-4-2-8-22(26)15-16-23-9-3-5-13-27(23)29/h2-16H,17-21H2,1H3/b11-7+
Standard InChI Key: HLPYTHVNPSSCNQ-YRNVUSSQSA-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: 464.57 | Molecular Weight (Monoisotopic): 464.2100 | AlogP: 6.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.61 | 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: 7.05 | CX LogP: 6.50 | CX LogD: 6.34 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.13 |
References
| 1. IC50 data for the L-type calcium channel extracted from a set of literature articles, |
Source
Source(1):