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ID: ALA2070324
Max Phase: Preclinical
Molecular Formula: C22H29NO7
Molecular Weight: 419.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C22H29NO7/c1-8-29-21(24)17-12(3)23-13(4)18(22(25)30-9-2)19(17)14-10-15(26-5)20(28-7)16(11-14)27-6/h10-11,19,23H,8-9H2,1-7H3
Standard InChI Key: JRPLEVHPTJLZEV-UHFFFAOYSA-N
Associated Targets(non-human)
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: 419.47 | Molecular Weight (Monoisotopic): 419.1944 | AlogP: 3.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.32 | 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: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.23 |
References
| 1. Murthy YL, Rajack A, Taraka Ramji M, Jeson babu J, Praveen Ch, Aruna Lakshmi K.. (2012) Design, solvent free synthesis, and antimicrobial evaluation of 1,4 dihydropyridines., 22 (18): [PMID:22901391] [10.1016/j.bmcl.2012.05.003] |
