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3-(8-(4-(3-(furan-2-yl)acryloyl)phenoxy)dodecyl)-1-methyl-1H-imidazol-3-ium bromide ID: ALA5192109
PubChem CID: 132279696
Max Phase: Preclinical
Molecular Formula: C29H39BrN2O3
Molecular Weight: 463.64
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(CCCCCCC[n+]1ccn(C)c1)Oc1ccc(C(=O)/C=C/c2ccco2)cc1.[Br-]
Standard InChI: InChI=1S/C29H39N2O3.BrH/c1-3-4-11-27(12-8-6-5-7-9-20-31-22-21-30(2)24-31)34-28-16-14-25(15-17-28)29(32)19-18-26-13-10-23-33-26;/h10,13-19,21-24,27H,3-9,11-12,20H2,1-2H3;1H/q+1;/p-1/b19-18+;
Standard InChI Key: NZCHEQJBCJXBGJ-LTRPLHCISA-M
Molfile:
RDKit 2D
35 36 0 0 0 0 0 0 0 0999 V2000
5.0111 -2.4684 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7705 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8566 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6634 -0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5239 0.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0870 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8384 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -1.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0758 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
2 7 1 0
7 6 2 0
2 8 1 0
8 9 1 0
8 10 2 0
9 11 2 0
11 12 1 0
13 12 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
17 18 1 0
17 19 1 0
5 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
27 26 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 26 2 0
29 31 1 0
17 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
M CHG 2 1 -1 26 1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 463.64Molecular Weight (Monoisotopic): 463.2955AlogP: 6.78#Rotatable Bonds: 16Polar Surface Area: 48.25Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.34CX LogD: 3.34Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.10Np Likeness Score: -0.10
References 1. Gupta O, Pradhan T, Bhatia R, Monga V.. (2021) Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships., 223 [PMID:34171661 ] [10.1016/j.ejmech.2021.113606 ]