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4-(3,5-dimethoxyphenoxy)quinoline ID: ALA5289841
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)cc(Oc2ccnc3ccccc23)c1
Standard InChI: InChI=1S/C17H15NO3/c1-19-12-9-13(20-2)11-14(10-12)21-17-7-8-18-16-6-4-3-5-15(16)17/h3-11H,1-2H3
Standard InChI Key: FJRDISPWOPFJNH-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
-2.8442 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -2.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -0.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 -1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -2.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 2.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 1 2 0
5 7 1 0
7 8 1 0
8 9 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
9 14 1 0
15 7 2 0
16 15 1 0
17 16 2 0
4 17 1 0
11 18 1 0
18 19 1 0
13 20 1 0
20 21 1 0
M END Associated Targets(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: 281.31Molecular Weight (Monoisotopic): 281.1052AlogP: 4.04#Rotatable Bonds: 4Polar Surface Area: 40.58Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.30CX LogP: 3.32CX LogD: 3.31Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.72Np Likeness Score: -0.32
References 1. Lv G, Shi Q, Zhang T, Li J, Long Y, Zhang W, Choudhry N, Yang K, Li H, Kalashova J, Yang C, Zhou X, Reddy MC, Anantoju KK, Zhang S, Zhang J, Allen TD, Liu H, Nimishetti N, Yang D.. (2023) Integrating a phenotypic screening with a structural simplification strategy to identify 4-phenoxy-quinoline derivatives to potently disrupt the mitotic localization of Aurora kinase B., 80 [PMID:36696874 ] [10.1016/j.bmc.2023.117173 ]