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(E)-3-(3-((((6-bromoquinolin-2-yl)methyl)(hexyl)amino)methyl)phenyl)-N-hydroxyacrylamide ID: ALA4091336
PubChem CID: 137655543
Max Phase: Preclinical
Molecular Formula: C26H30BrN3O2
Molecular Weight: 496.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCN(Cc1cccc(/C=C/C(=O)NO)c1)Cc1ccc2cc(Br)ccc2n1
Standard InChI: InChI=1S/C26H30BrN3O2/c1-2-3-4-5-15-30(18-21-8-6-7-20(16-21)9-14-26(31)29-32)19-24-12-10-22-17-23(27)11-13-25(22)28-24/h6-14,16-17,32H,2-5,15,18-19H2,1H3,(H,29,31)/b14-9+
Standard InChI Key: QDRGUXZIUCUNNY-NTEUORMPSA-N
Molfile:
RDKit 2D
32 34 0 0 0 0 0 0 0 0999 V2000
14.2293 -16.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2281 -17.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9362 -17.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9344 -15.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6430 -16.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6438 -17.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3523 -17.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0606 -17.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0558 -16.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3467 -15.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7698 -17.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4760 -17.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1853 -17.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8914 -17.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5956 -17.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3012 -17.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2985 -16.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5842 -15.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8815 -16.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4693 -17.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1737 -18.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5215 -15.8982 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
19.8847 -17.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5891 -18.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3001 -17.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0045 -18.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0103 -17.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7166 -17.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4257 -17.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1320 -17.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4285 -18.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8411 -17.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
8 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
12 20 1 0
20 21 1 0
1 22 1 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
16 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
29 31 2 0
30 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: 496.45Molecular Weight (Monoisotopic): 495.1521AlogP: 6.10#Rotatable Bonds: 11Polar Surface Area: 65.46Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.59CX Basic pKa: 8.46CX LogP: 5.99CX LogD: 5.08Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.15Np Likeness Score: -0.76
References 1. Chen C, Hou X, Wang G, Pan W, Yang X, Zhang Y, Fang H.. (2017) Design, synthesis and biological evaluation of quinoline derivatives as HDAC class I inhibitors., 133 [PMID:28371677 ] [10.1016/j.ejmech.2017.03.064 ]