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5-fluoro-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA271973
PubChem CID: 44457140
Max Phase: Preclinical
Molecular Formula: C14H9F4NO2
Molecular Weight: 299.22
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cc(F)ccc1Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H9F4NO2/c15-9-4-5-12(11(7-9)13(20)21)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,19H,(H,20,21)
Standard InChI Key: YWHJFTUNRIVKID-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
-4.9639 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 -5.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -4.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -3.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -3.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1078 -3.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -5.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 -4.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -3.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 -3.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -3.0417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -4.1721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -2.7503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 -2.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6799 -5.1393 0.0000 F 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
2 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: 299.22Molecular Weight (Monoisotopic): 299.0569AlogP: 4.29#Rotatable Bonds: 3Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.51CX Basic pKa: ┄CX LogP: 5.39CX LogD: 2.02Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.83Np Likeness Score: -1.60
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 ]