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4-[(4-amino-1-oxobutyl)amino]-2-[(3-trifluoromethylphenyl)amino]benzoic acid ID: ALA270922
PubChem CID: 44457042
Max Phase: Preclinical
Molecular Formula: C18H18F3N3O3
Molecular Weight: 381.35
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NCCCC(=O)Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)11-3-1-4-12(9-11)23-15-10-13(6-7-14(15)17(26)27)24-16(25)5-2-8-22/h1,3-4,6-7,9-10,23H,2,5,8,22H2,(H,24,25)(H,26,27)
Standard InChI Key: ARQDOVXGEPMNRY-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
17.7944 -14.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7932 -15.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5081 -16.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2245 -15.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2216 -14.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5063 -14.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9346 -14.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.6506 -14.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6503 -15.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3655 -16.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0794 -15.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0736 -14.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3579 -14.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7851 -14.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4958 -14.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
23.2036 -15.2471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22.3663 -13.8253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.5033 -13.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2166 -13.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7876 -13.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5079 -17.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2222 -17.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2220 -18.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9368 -17.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5075 -18.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7931 -18.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0785 -18.6899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 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
11 12 1 0
23 25 1 0
6 1 1 0
25 26 1 0
12 13 2 0
26 27 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: 381.35Molecular Weight (Monoisotopic): 381.1300AlogP: 3.82#Rotatable Bonds: 7Polar Surface Area: 104.45Molecular Species: ZWITTERIONHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.95CX Basic pKa: 9.99CX LogP: 1.82CX LogD: 1.82Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.58Np Likeness Score: -1.20
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 ]