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4-acetamido-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA429437
PubChem CID: 25099135
Max Phase: Preclinical
Molecular Formula: C16H13F3N2O3
Molecular Weight: 338.29
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C16H13F3N2O3/c1-9(22)20-12-5-6-13(15(23)24)14(8-12)21-11-4-2-3-10(7-11)16(17,18)19/h2-8,21H,1H3,(H,20,22)(H,23,24)
Standard InChI Key: NCXZIMSKJCYJMB-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
11.7027 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7016 -9.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4164 -10.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1328 -9.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1300 -8.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4146 -8.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8429 -8.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5589 -8.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5587 -9.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2738 -9.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9877 -9.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9820 -8.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2662 -8.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6934 -8.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4042 -7.9083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17.1119 -9.0388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.2746 -7.6170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
12.4117 -7.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1249 -7.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6960 -7.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4162 -10.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1306 -11.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1304 -12.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8451 -10.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 12 1 0
6 1 1 0
12 13 2 0
13 8 1 0
1 2 2 0
12 14 1 0
5 7 1 0
14 15 1 0
3 4 2 0
14 16 1 0
7 8 1 0
14 17 1 0
8 9 2 0
4 5 1 0
18 19 1 0
18 20 2 0
6 18 1 0
9 10 1 0
3 21 1 0
2 3 1 0
21 22 1 0
10 11 2 0
22 23 1 0
5 6 2 0
22 24 2 0
M END Associated Targets(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: 338.29Molecular Weight (Monoisotopic): 338.0878AlogP: 4.11#Rotatable Bonds: 4Polar Surface Area: 78.43Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.95CX Basic pKa: ┄CX LogP: 4.49CX LogD: 1.30Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.78Np Likeness Score: -1.35
References 1. Van Antwerpen P, Prévost M, Zouaoui-Boudjeltia K, Babar S, Legssyer I, Moreau P, Moguilevsky N, Vanhaeverbeek M, Ducobu J, Nève J, Dufrasne F.. (2008) Conception of myeloperoxidase inhibitors derived from flufenamic acid by computational docking and structure modification., 16 (4): [PMID:18063373 ] [10.1016/j.bmc.2007.11.025 ] 2. Tidén, Anna-Karin AK and 16 more authors. 2011-10-28 2-thioxanthines are mechanism-based inactivators of myeloperoxidase that block oxidative stress during inflammation. [PMID:21880720 ] 3. Roth, Aaron and 9 more authors. 2014-11-15 Inhibition of myeloperoxidase: evaluation of 2H-indazoles and 1H-indazolones. [PMID:25438766 ]