N-(4-(N-phenylsulfamoyl)phenyl)-2-naphthamide

ID: ALA4873758

PubChem CID: 164621231

Max Phase: Preclinical

Molecular Formula: C23H18N2O3S

Molecular Weight: 402.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C23H18N2O3S/c26-23(19-11-10-17-6-4-5-7-18(17)16-19)24-20-12-14-22(15-13-20)29(27,28)25-21-8-2-1-3-9-21/h1-16,25H,(H,24,26)

Standard InChI Key:  JKGBGHHHADBGHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.2991   -6.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7119   -6.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1203   -6.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714   -8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -7.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855   -8.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036   -8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086   -7.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945   -7.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077   -7.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3848   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0811   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582   -9.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391   -9.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6428   -9.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   -8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -8.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -9.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773   -9.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -9.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -8.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -8.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -9.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
  2 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 15  1  0
 11  2  1  0
  7  8  1  0
  5 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23  5  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873758

   ---

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: 402.48

Molecular Weight (Monoisotopic): 402.1038

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.42

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