| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171441
Max Phase: Preclinical
Molecular Formula: C21H24N2O6
Molecular Weight: 400.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cc([N+](=O)[O-])ccc1O
Standard InChI: InChI=1S/C21H24N2O6/c1-5-29-20(26)16-11(2)22-14-8-9-21(3,4)19(25)18(14)17(16)13-10-12(23(27)28)6-7-15(13)24/h6-7,10,17,22,24H,5,8-9H2,1-4H3
Standard InChI Key: BQLGVFHLWZQOHO-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated L-type calcium channel alpha-1C subunit 1321 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: 400.43 | Molecular Weight (Monoisotopic): 400.1634 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.80 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.43 |
References
| 1. Schaller D, Gündüz MG, Zhang FX, Zamponi GW, Wolber G.. (2018) Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity., 155 [PMID:29843108] [10.1016/j.ejmech.2018.05.032] |
Source
Source(1):