ID: ALA2063816
Chembl Id: CHEMBL2063816
Max Phase: Preclinical
Molecular Formula: C21H27NO6
Molecular Weight: 389.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C21H27NO6/c1-7-27-20(23)17-12(3)22-13(4)18(21(24)28-8-2)19(17)14-9-10-15(25-5)16(11-14)26-6/h9-11,19,22H,7-8H2,1-6H3
Standard InChI Key: GIYFJYMMDKPPIX-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 389.45 | Molecular Weight (Monoisotopic): 389.1838 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.35 |
| 1. Visentin S, Ermondi G, Medana C, Pedemonte N, Galietta L, Caron G.. (2012) Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators., 55 [PMID:22889557] [10.1016/j.ejmech.2012.07.017] |
| 2. 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] |
| 3. Niaz H, Kashtoh H, Khan JA, Khan A, Wahab AT, Alam MT, Khan KM, Perveen S, Choudhary MI.. (2015) Synthesis of diethyl 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates as a new series of inhibitors against yeast α-glucosidase., 95 [PMID:25817770] [10.1016/j.ejmech.2015.03.018] |
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