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4-amino-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA272216
PubChem CID: 44457104
Max Phase: Preclinical
Molecular Formula: C14H11F3N2O2
Molecular Weight: 296.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)8-2-1-3-10(6-8)19-12-7-9(18)4-5-11(12)13(20)21/h1-7,19H,18H2,(H,20,21)
Standard InChI Key: PCTJAXDUOMCAEF-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
3.4986 -9.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 -10.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -10.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 -10.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 -9.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 -8.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 -8.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 -9.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3545 -10.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 -10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 -10.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7778 -9.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 -8.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 -8.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -8.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9077 -9.5429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0705 -8.1211 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 -8.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 -7.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 -7.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -11.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
10 11 2 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
3 21 1 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: 296.25Molecular Weight (Monoisotopic): 296.0773AlogP: 3.73#Rotatable Bonds: 3Polar Surface Area: 75.35Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.60CX Basic pKa: 2.79CX LogP: 4.25CX LogD: 1.65Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.75Np Likeness Score: -1.10
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 ]