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(E/Z)-4-(2-(2-((2-nitro-9H-fluoren-9-ylidene)methyl)phenoxy)ethyl)morpholine ID: ALA4513416
PubChem CID: 71271616
Max Phase: Preclinical
Molecular Formula: C26H24N2O4
Molecular Weight: 428.49
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1OCCN1CCOCC1)c1ccccc1-2
Standard InChI: InChI=1S/C26H24N2O4/c29-28(30)20-9-10-23-21-6-2-3-7-22(21)24(25(23)18-20)17-19-5-1-4-8-26(19)32-16-13-27-11-14-31-15-12-27/h1-10,17-18H,11-16H2
Standard InChI Key: JQKGWBPIWHQDJX-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
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35.9276 -29.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6662 -28.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8611 -28.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3167 -28.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5705 -29.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3749 -29.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0082 -28.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7528 -29.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2931 -29.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1011 -29.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3662 -28.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8119 -28.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3332 -26.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6144 -26.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6149 -25.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8969 -25.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1789 -25.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1833 -26.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9018 -26.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1781 -28.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.4300 -27.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7230 -29.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.3289 -25.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0425 -25.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7565 -25.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4702 -25.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.4673 -26.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1769 -26.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8849 -26.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.8872 -25.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1814 -25.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 9 1 0
8 1 1 0
1 3 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 2 3
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
21 22 2 0
21 23 1 0
12 21 1 0
16 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 32 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
M CHG 2 21 1 23 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 428.49Molecular Weight (Monoisotopic): 428.1736AlogP: 4.88#Rotatable Bonds: 6Polar Surface Area: 64.84Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.58CX LogP: 5.00CX LogD: 4.94Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.32Np Likeness Score: -1.39
References 1. Liu G, Yin T, Kim H, Ding C, Yu Z, Wang H, Chen H, Yan R, Wold EA, Zou H, Liu X, Ding Y, Shen Q, Zhou J.. (2019) Structure-activity relationship studies on Bax activator SMBA1 for the treatment of ER-positive and triple-negative breast cancer., 178 [PMID:31220676 ] [10.1016/j.ejmech.2019.06.004 ]