| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2237186
Max Phase: Preclinical
Molecular Formula: C20H23NO7
Molecular Weight: 389.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)COc1cccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1
Standard InChI: InChI=1S/C20H23NO7/c1-11-16(19(23)26-4)18(17(12(2)21-11)20(24)27-5)13-7-6-8-14(9-13)28-10-15(22)25-3/h6-9,18,21H,10H2,1-5H3
Standard InChI Key: LGENXUGEIZHYQB-UHFFFAOYSA-N
Associated Targets(non-human)
Voltage-gated L-type calcium channel 1164 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: 389.40 | Molecular Weight (Monoisotopic): 389.1475 | AlogP: 1.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.64 |
References
| 1. Bansal R, Jain P, Calle C, Carron R, Pemberton K, Harvey AL. (2012) Synthesis of a New Series of 4-Aryl-1,4-Dihydropyridines with Calcium Channel Blocking and Vasodilatory Activity, 21 (6): [10.1007/s00044-011-9600-x] |
Source
Source(1):