(2-fluorophenyl)(2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl)methanone

ID: ALA1089357

PubChem CID: 46830155

Max Phase: Preclinical

Molecular Formula: C21H24FNO4

Molecular Weight: 373.42

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1CN1CCCCC1

Standard InChI:  InChI=1S/C21H24FNO4/c1-26-17-12-18(27-2)19(20(24)14-8-4-5-9-16(14)22)21(25)15(17)13-23-10-6-3-7-11-23/h4-5,8-9,12,25H,3,6-7,10-11,13H2,1-2H3

Standard InChI Key:  AOGSOEWUNWJFLJ-UHFFFAOYSA-N

Molfile:  

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    9.0432   -5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4745   -5.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716   -4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284   -5.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143   -5.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538   -2.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4670   -2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896   -5.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1846   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814   -2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9003   -5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6155   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6079   -3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6005   -2.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433   -6.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -6.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -7.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274   -7.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

THP-1 (11052 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 373.42Molecular Weight (Monoisotopic): 373.1689AlogP: 3.77#Rotatable Bonds: 6
Polar Surface Area: 59.00Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 5.66CX Basic pKa: 8.11CX LogP: 3.19CX LogD: 3.16
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -0.44

References

1. Bandgar BP, Patil SA, Totre JV, Korbad BL, Gacche RN, Hote BS, Jalde SS, Chavan HV..  (2010)  Synthesis and biological evaluation of nitrogen-containing benzophenone analogues as TNF-alpha and IL-6 inhibitors with antioxidant activity.,  20  (7): [PMID:20207143] [10.1016/j.bmcl.2010.02.001]

Source