| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2237190
Max Phase: Preclinical
Molecular Formula: C24H31N3O6
Molecular Weight: 457.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCN(C)CC2)c1
Standard InChI: InChI=1S/C24H31N3O6/c1-15-20(23(29)31-4)22(21(16(2)25-15)24(30)32-5)17-7-6-8-18(13-17)33-14-19(28)27-11-9-26(3)10-12-27/h6-8,13,22,25H,9-12,14H2,1-5H3
Standard InChI Key: OOWKVRPAFXWENV-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: 457.53 | Molecular Weight (Monoisotopic): 457.2213 | AlogP: 1.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.90 | CX LogP: 0.68 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -0.95 |
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):