8,8-Dimethyl-6-(2-pyrrolidin-1-yl-ethoxy)-8H-pyrano[2,3-f]chromen-2-one

ID: ALA4456434

PubChem CID: 155525251

Max Phase: Preclinical

Molecular Formula: C20H23NO4

Molecular Weight: 341.41

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(c(OCCN3CCCC3)cc3ccc(=O)oc23)O1

Standard InChI:  InChI=1S/C20H23NO4/c1-20(2)8-7-15-18-14(5-6-17(22)24-18)13-16(19(15)25-20)23-12-11-21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3

Standard InChI Key:  BOZGKWWCXDUHJW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.3292   -6.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9185   -6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2155   -7.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4538   -7.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5022   -8.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2040   -8.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2080   -5.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5012   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7926   -5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0858   -5.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410   -5.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7954   -6.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2055   -6.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0045   -6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4456434

    ---

Associated Targets(non-human)

Mesenteric artery (116 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 341.41Molecular Weight (Monoisotopic): 341.1627AlogP: 3.45#Rotatable Bonds: 4
Polar Surface Area: 51.91Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.46CX LogP: 2.95CX LogD: 1.86
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.80Np Likeness Score: 1.16

References

1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A..  (2020)  Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents.,  30  (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759]

Source