| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2237188
Max Phase: Preclinical
Molecular Formula: C23H28N2O6
Molecular Weight: 428.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C23H28N2O6/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-8-7-9-17(12-16)31-13-18(26)25-10-5-6-11-25/h7-9,12,21,24H,5-6,10-11,13H2,1-4H3
Standard InChI Key: UKMGSDPJTKKYJL-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: 428.49 | Molecular Weight (Monoisotopic): 428.1947 | AlogP: 2.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.91 |
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):