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4-(2-(2-methylpiperidin-1-yl)ethoxy)-7H-dibenzo[de,h]quinolin-7-one ID: ALA5173600
PubChem CID: 163322279
Max Phase: Preclinical
Molecular Formula: C24H24N2O2
Molecular Weight: 372.47
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC1CCCCN1CCOc1ccc2c3c(nccc13)-c1ccccc1C2=O
Standard InChI: InChI=1S/C24H24N2O2/c1-16-6-4-5-13-26(16)14-15-28-21-10-9-20-22-19(21)11-12-25-23(22)17-7-2-3-8-18(17)24(20)27/h2-3,7-12,16H,4-6,13-15H2,1H3
Standard InChI Key: HGOZQJNNPSXGNT-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
-2.1447 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 0.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 10 1 0
6 17 2 0
18 17 1 0
3 18 2 0
18 19 1 0
19 20 2 0
21 20 1 0
22 21 2 0
17 22 1 0
23 19 1 0
24 23 1 0
24 2 1 0
25 24 2 0
26 25 1 0
27 26 2 0
28 27 1 0
23 28 2 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 372.47Molecular Weight (Monoisotopic): 372.1838AlogP: 4.70#Rotatable Bonds: 4Polar Surface Area: 42.43Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.44CX LogP: 4.39CX LogD: 3.32Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.52Np Likeness Score: -0.26
References 1. Zhong H, Zhao M, Wu C, Zhang J, Chen L, Sun J.. (2022) Development of oxoisoaporphine derivatives with topoisomerase I inhibition and reversal of multidrug resistance in breast cancer MCF-7/ADR cells., 235 [PMID:35339100 ] [10.1016/j.ejmech.2022.114300 ]