(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:

This compound is not in our inventory system

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
   36.3349  -27.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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)

MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 428.49Molecular Weight (Monoisotopic): 428.1736AlogP: 4.88#Rotatable Bonds: 6
Polar 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: 4.94
Aromatic 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]

Source