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4-benzamido-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA271126
PubChem CID: 44457088
Max Phase: Preclinical
Molecular Formula: C21H15F3N2O3
Molecular Weight: 400.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1
Standard InChI: InChI=1S/C21H15F3N2O3/c22-21(23,24)14-7-4-8-15(11-14)25-18-12-16(9-10-17(18)20(28)29)26-19(27)13-5-2-1-3-6-13/h1-12,25H,(H,26,27)(H,28,29)
Standard InChI Key: SDHGFCAZMDTMEG-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
-4.5598 -15.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -16.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -16.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1297 -16.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -15.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 -15.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -15.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 -15.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 -16.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -16.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 -16.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2805 -15.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -15.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 -15.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -14.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -15.8763 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 -14.4545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 -14.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -13.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -13.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 -17.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 -18.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 -18.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 -17.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 -19.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -20.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -20.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 -20.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -19.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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
11 12 1 0
23 25 2 0
6 1 1 0
25 26 1 0
12 13 2 0
26 27 2 0
13 8 1 0
27 28 1 0
1 2 2 0
28 29 2 0
29 23 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: 400.36Molecular Weight (Monoisotopic): 400.1035AlogP: 5.40#Rotatable Bonds: 5Polar Surface Area: 78.43Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.94CX Basic pKa: ┄CX LogP: 6.34CX LogD: 3.15Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.54Np Likeness Score: -1.33
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 ]