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(S)-5-chloro-N-(3,3-dimethyl-1-oxo-1-(3-(trifluoromethyl)phenylamino)butan-2-yl)-2-hydroxybenzamide ID: ALA2425559
PubChem CID: 72708207
Max Phase: Preclinical
Molecular Formula: C20H20ClF3N2O3
Molecular Weight: 428.84
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H20ClF3N2O3/c1-19(2,3)16(26-17(28)14-10-12(21)7-8-15(14)27)18(29)25-13-6-4-5-11(9-13)20(22,23)24/h4-10,16,27H,1-3H3,(H,25,29)(H,26,28)/t16-/m1/s1
Standard InChI Key: BLSAEMJLBUGXBF-MRXNPFEDSA-N
Molfile:
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
7.9806 -19.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9795 -20.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6875 -20.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3972 -20.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3944 -19.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6858 -18.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1056 -20.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1005 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8098 -19.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0975 -17.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5159 -18.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2252 -19.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9314 -18.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2283 -20.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6406 -19.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6408 -20.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3492 -20.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0564 -20.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0506 -19.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3417 -18.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 -18.8038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.5129 -17.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2190 -17.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8036 -17.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5067 -17.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7554 -18.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4660 -19.1727 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.7494 -17.9521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.4594 -18.3538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
4 7 1 0
5 8 1 0
8 9 1 0
8 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
1 21 1 0
11 22 1 1
22 23 1 0
22 24 1 0
22 25 1 0
19 26 1 0
26 27 1 0
26 28 1 0
26 29 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
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 428.84Molecular Weight (Monoisotopic): 428.1115AlogP: 4.85#Rotatable Bonds: 4Polar Surface Area: 78.43Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.66CX Basic pKa: ┄CX LogP: 5.62CX LogD: 5.43Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.65Np Likeness Score: -1.05
References 1. Imramovský A, Jorda R, Pauk K, Rezníčková E, Dušek J, Hanusek J, Kryštof V.. (2013) Substituted 2-hydroxy-N-(arylalkyl)benzamides induce apoptosis in cancer cell lines., 68 [PMID:23981532 ] [10.1016/j.ejmech.2013.08.009 ]