The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
N-(2-(Cyclohexylamino)-2-oxoethyl)-N-(6-(hydroxyamino)-6-oxohexyl)-3,5-dimethyl-benzamide ID: ALA4095934
PubChem CID: 137654094
Max Phase: Preclinical
Molecular Formula: C23H35N3O4
Molecular Weight: 417.55
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
Standard InChI: InChI=1S/C23H35N3O4/c1-17-13-18(2)15-19(14-17)23(29)26(12-8-4-7-11-21(27)25-30)16-22(28)24-20-9-5-3-6-10-20/h13-15,20,30H,3-12,16H2,1-2H3,(H,24,28)(H,25,27)
Standard InChI Key: FMAYUVHWYXXHME-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 31 0 0 0 0 0 0 0 0999 V2000
29.7930 -2.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.1902 -3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2129 -2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9759 -2.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5560 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7379 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3181 -4.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7153 -4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5367 -4.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9528 -4.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0300 -2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4499 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.4272 -2.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2670 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6634 -2.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4769 -2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9006 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5047 -0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6851 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0073 -3.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4044 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2215 -4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6187 -4.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4358 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8330 -5.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8557 -4.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4130 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.9364 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5010 -4.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 4 1 0
4 5 2 0
4 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
3 12 1 0
12 13 1 0
12 14 2 0
13 15 1 0
15 16 1 0
15 20 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
2 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 2 0
26 28 1 0
10 29 1 0
8 30 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: 417.55Molecular Weight (Monoisotopic): 417.2628AlogP: 3.26#Rotatable Bonds: 10Polar Surface Area: 98.74Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.91CX Basic pKa: ┄CX LogP: 3.07CX LogD: 3.06Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.31Np Likeness Score: -1.02
References 1. Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK.. (2017) Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups., 60 (13): [PMID:28574690 ] [10.1021/acs.jmedchem.7b00197 ]
