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4-(Dimethylamino)-N-(6-(hydroxyamino)-6-oxohexyl)-N-(2-oxo-2-p-tolylamino)ethyl)benzamide ID: ALA4080343
PubChem CID: 137647353
Max Phase: Preclinical
Molecular Formula: C24H32N4O4
Molecular Weight: 440.54
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(NC(=O)CN(CCCCCC(=O)NO)C(=O)c2ccc(N(C)C)cc2)cc1
Standard InChI: InChI=1S/C24H32N4O4/c1-18-8-12-20(13-9-18)25-23(30)17-28(16-6-4-5-7-22(29)26-32)24(31)19-10-14-21(15-11-19)27(2)3/h8-15,32H,4-7,16-17H2,1-3H3,(H,25,30)(H,26,29)
Standard InChI Key: MFKWDGAIRDGDTG-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
20.1147 -9.8929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5118 -10.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5346 -9.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2976 -9.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9004 -9.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8777 -10.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0596 -10.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6398 -11.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0370 -11.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8583 -11.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2745 -11.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3517 -9.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7716 -8.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7488 -9.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5887 -8.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3289 -10.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7261 -11.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5432 -11.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9404 -12.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7574 -12.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1546 -12.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1774 -11.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7347 -13.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6180 -12.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8009 -12.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0161 -13.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9824 -9.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7987 -9.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2194 -8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8179 -7.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0029 -7.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0365 -8.5554 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
2 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
21 23 1 0
9 24 1 0
24 25 1 0
24 26 1 0
15 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 15 1 0
29 32 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: 440.54Molecular Weight (Monoisotopic): 440.2424AlogP: 3.21#Rotatable Bonds: 11Polar Surface Area: 101.98Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.91CX Basic pKa: 3.46CX LogP: 2.89CX LogD: 2.87Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.28Np Likeness Score: -1.33
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 ]
