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TCMDC-139752 ID: ALA546823
PubChem CID: 10303625
Max Phase: Preclinical
Molecular Formula: C20H13Br2F3N2O3S
Molecular Weight: 578.20
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: TCMDC-139752 | TCMDC-139752 | TCMDC-139752|CHEMBL546823|SCHEMBL7627121|WQZXEQMWHCKBCL-UHFFFAOYSA-N|5-bromo-N-(4-bromophenyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzamide
Canonical SMILES: O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C20H13Br2F3N2O3S/c21-13-3-6-15(7-4-13)26-19(28)17-11-14(22)5-10-18(17)27-31(29,30)16-8-1-12(2-9-16)20(23,24)25/h1-11,27H,(H,26,28)
Standard InChI Key: WQZXEQMWHCKBCL-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
11.1710 -3.3890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3035 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8009 -4.7540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8060 -3.0190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4360 -4.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4360 -5.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 -5.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -5.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7010 -4.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8357 -5.8904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3344 -5.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3369 -6.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 -6.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 -5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 -4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -4.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 -4.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -4.3904 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -5.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -6.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2360 -7.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -7.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 -7.8929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1065 -8.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9800 -9.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9830 -10.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 -10.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 -11.8980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -10.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2360 -9.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 10 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
8 11 1 0
11 12 2 0
11 13 2 0
11 14 1 0
14 15 1 0
15 21 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 31 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
28 30 2 0
30 31 1 0
M END Associated Targets(Human) Associated Targets(non-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: 578.20Molecular Weight (Monoisotopic): 575.8966AlogP: 6.28#Rotatable Bonds: 5Polar Surface Area: 75.27Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 7.10CX Basic pKa: ┄CX LogP: 5.97CX LogD: 5.58Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.87
References 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427 ] [10.1038/nature09107 ] 2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997 ]