2-Oxo-N-(4-(N-phenylsulfamoyl)phenyl)-2H-chromene-3-carboxamide

ID: ALA4871933

PubChem CID: 24638090

Max Phase: Preclinical

Molecular Formula: C22H16N2O5S

Molecular Weight: 420.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc2ccccc2oc1=O

Standard InChI:  InChI=1S/C22H16N2O5S/c25-21(19-14-15-6-4-5-9-20(15)29-22(19)26)23-16-10-12-18(13-11-16)30(27,28)24-17-7-2-1-3-8-17/h1-14,24H,(H,23,25)

Standard InChI Key:  RBKXGVALYOHUQF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.4023   -6.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8107   -5.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -7.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709   -6.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759   -7.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2850   -7.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941   -7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0982   -6.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7716   -7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4550   -9.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467   -8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537   -7.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517   -7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -7.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -8.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -9.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  5 21  2  0
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 23 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871933

   2-oxo-N-[4-(phenylsulfamoyl)phenyl]chromene-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.45

Molecular Weight (Monoisotopic): 420.0780

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 105.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: ┄

CX LogP: 3.29

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.39

References

1. Pillaiyar T, Rosato F, Wozniak M, Blavier J, Charles M, Laschet C, Kronenberger T, Müller CE, Hanson J..  (2021)  Structure-activity relationships of agonists for the orphan G protein-coupled receptor GPR27.,  225  [PMID:34454125] [10.1016/j.ejmech.2021.113777]

Source

Source(1):

• Scientific Literature