ID: ALA1581379
Chembl Id: CHEMBL1581379
PubChem CID: 767618
Max Phase: Preclinical
Molecular Formula: C13H12ClNO4
Molecular Weight: 281.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(Nc2cccc(Cl)c2)OCC1=O
Standard InChI: InChI=1S/C13H12ClNO4/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-4-8(14)6-9/h3-6,15H,2,7H2,1H3
Standard InChI Key: ODYZVGWYASXAFR-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 |
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| Molecular Weight: 281.70 | Molecular Weight (Monoisotopic): 281.0455 | AlogP: 2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.63 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.48 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
| 1. PubChem BioAssay data set, |
| 2. Lien JC, Lin CS, Lai HC, Tsai YC, Lin YF, Huang AC, Huang SH, Lin CW.. (2019) Antiviral efficacy of bromo-anilino substituents of 4,5-dihydrofuran-3-carboxylate compound CW-33 against Japanese encephalitis virus., 29 (23): [PMID:31648857] [10.1016/j.bmcl.2019.126742] |
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