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(E)-N-(3-Hydroxy-4-(3-(5-methylthiophen-2-yl)acryloyl)phenyl)acetamide ID: ALA2419917
PubChem CID: 71817630
Max Phase: Preclinical
Molecular Formula: C16H15NO3S
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)s2)c(O)c1
Standard InChI: InChI=1S/C16H15NO3S/c1-10-3-5-13(21-10)6-8-15(19)14-7-4-12(9-16(14)20)17-11(2)18/h3-9,20H,1-2H3,(H,17,18)/b8-6+
Standard InChI Key: HWSVAFZQHWDOIN-SOFGYWHQSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
10.5220 -14.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2364 -14.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5220 -13.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8075 -14.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0930 -14.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -14.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6641 -14.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6641 -13.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3785 -13.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0930 -13.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 -13.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 -13.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 -13.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 -12.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -13.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 -14.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -14.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 -13.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 -13.3023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -13.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 -14.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
5 10 2 0
11 12 1 0
12 13 2 0
11 14 2 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
15 19 1 0
18 20 1 0
13 15 1 0
8 11 1 0
7 21 1 0
4 5 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 301.37Molecular Weight (Monoisotopic): 301.0773AlogP: 3.62#Rotatable Bonds: 4Polar Surface Area: 66.40Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.88CX Basic pKa: ┄CX LogP: 4.03CX LogD: 3.41Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.67Np Likeness Score: -1.19
References 1. Hu Y, Yang Y, Yu Y, Wen G, Shang N, Zhuang W, Lu D, Zhou B, Liang B, Yue X, Li F, Du J, Bu X.. (2013) Synthesis and identification of new flavonoids targeting liver X receptor β involved pathway as potential facilitators of Aβ clearance with reduced lipid accumulation., 56 (15): [PMID:23844653 ] [10.1021/jm301913k ] 2. Chen M, Yang F, Kang J, Gan H, Lai X, Gao Y.. (2018) Discovery of molecular mechanism of a clinical herbal formula upregulating serum HDL-c levels in treatment of metabolic syndrome by in vivo and computational studies., 28 (2): [PMID:29196136 ] [10.1016/j.bmcl.2017.11.033 ]