The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
4-nitro-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA259241
Cas Number: 767576-60-3
PubChem CID: 12399671
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O4
Molecular Weight: 326.23
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H9F3N2O4/c15-14(16,17)8-2-1-3-9(6-8)18-12-7-10(19(22)23)4-5-11(12)13(20)21/h1-7,18H,(H,20,21)
Standard InChI Key: QYQJQYVAZJNLRH-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-4.8389 -9.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -10.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -10.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -10.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 -9.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -8.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -8.8853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -9.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 -10.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -10.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5539 -10.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 -9.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 -8.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -8.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 -8.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -9.5763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 -8.1545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -8.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -7.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 -7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -11.3740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 -11.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -11.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 2 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
2 3 1 0
10 11 2 0
21 22 2 0
21 23 1 0
3 21 1 0
M CHG 2 21 1 23 -1
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: 326.23Molecular Weight (Monoisotopic): 326.0514AlogP: 4.06#Rotatable Bonds: 4Polar Surface Area: 92.47Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.07CX Basic pKa: ┄CX LogP: 5.19CX LogD: 1.72Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.65Np Likeness Score: -1.53
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 ]