(3S,4R)-6,8-difluoro-3-(2-fluoropropan-2-yl)-4-(2-phenylethynyl)-3,4-dihydro-2H-chromene

ID: ALA408907

PubChem CID: 44454611

Max Phase: Preclinical

Molecular Formula: C20H17F3O

Molecular Weight: 330.35

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(F)[C@@H]1COc2c(F)cc(F)cc2[C@@H]1C#Cc1ccccc1

Standard InChI:  InChI=1S/C20H17F3O/c1-20(2,23)17-12-24-19-16(10-14(21)11-18(19)22)15(17)9-8-13-6-4-3-5-7-13/h3-7,10-11,15,17H,12H2,1-2H3/t15-,17+/m0/s1

Standard InChI Key:  FDJKIECBKWQNJK-DOTOQJQBSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  1  0  0  0  0  0999 V2000
    6.8570   -8.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557   -9.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5679   -9.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -7.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -8.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -9.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953   -9.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   -9.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   -8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -7.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9968   -7.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -6.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665   -4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -5.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063   -7.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001   -7.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   -8.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394   -9.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0246   -9.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -7.8984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684  -10.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  4  1  1  0
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  5 10  1  0
 17 18  2  0
 18 13  1  0
  6  7  1  0
  9 19  1  1
  7  8  1  0
 10 20  1  1
  8  9  1  0
  9 21  1  0
  9 10  1  0
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  5  6  1  0
 21 23  1  0
 10 11  1  0
 21 24  1  0
  1 25  1  0
 11 12  3  0
  3 26  1  0
M  END

Associated Targets(non-human)

Thoracic (21 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

Biocomponents

Calculated Properties

Molecular Weight: 330.35Molecular Weight (Monoisotopic): 330.1231AlogP: 4.86#Rotatable Bonds: 1
Polar Surface Area: 9.23Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.04CX LogD: 5.04
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.68Np Likeness Score: -0.44

References

1. Tyrrell E, Tesfa KH, Greenwood I, Mann A..  (2008)  The synthesis and biological evaluation of a range of novel functionalized benzopyrans as potential potassium channel activators.,  18  (3): [PMID:18191566] [10.1016/j.bmcl.2007.11.135]

Source