US9255090, 137

ID: ALA3986926

PubChem CID: 89649272

Max Phase: Preclinical

Molecular Formula: C22H25FN2O4

Molecular Weight: 400.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCNC(=O)N1CCc2c(F)ccc(-c3cc(CC(=O)O)ccc3OC)c2C1

Standard InChI:  InChI=1S/C22H25FN2O4/c1-3-9-24-22(28)25-10-8-16-18(13-25)15(5-6-19(16)23)17-11-14(12-21(26)27)4-7-20(17)29-2/h4-7,11H,3,8-10,12-13H2,1-2H3,(H,24,28)(H,26,27)

Standard InChI Key:  VJUWPYIFWYWCBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -8.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -8.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -3.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0
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 28 29  1  0
M  END

Associated Targets(Human)

PTGDR2 Tchem G protein-coupled receptor 44 (4688 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: 400.45Molecular Weight (Monoisotopic): 400.1798AlogP: 3.61#Rotatable Bonds: 6
Polar Surface Area: 78.87Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.19CX Basic pKa: CX LogP: 3.22CX LogD: 0.18
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.78Np Likeness Score: -0.89

References

1.  (2016)  Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators, 

Source

Source(1):