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SID4260986
ID: ALA1521734
Chembl Id: CHEMBL1521734
Max Phase: Preclinical
Molecular Formula: C13H19NO4
Molecular Weight: 253.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1
Standard InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h15H,5-7H2,1-4H3/b12-10-
Standard InChI Key: YFXJUIWJFZNYHD-BENRWUELSA-N
Associated Targets(Human)
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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 253.30 | Molecular Weight (Monoisotopic): 253.1314 | AlogP: 2.49 | #Rotatable Bonds: 4 |
Polar Surface Area: 68.12 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.99 | CX Basic pKa: 3.91 | CX LogP: 1.88 | CX LogD: 0.45 |
Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -0.31 |
References
1. PubChem BioAssay data set, |
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] |