6-Chloro-2-fluoro-N-(4-(N-phenylsulfamoyl)phenyl)nicotinamide

ID: ALA4868057

PubChem CID: 164619737

Max Phase: Preclinical

Molecular Formula: C18H13ClFN3O3S

Molecular Weight: 405.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)nc1F

Standard InChI:  InChI=1S/C18H13ClFN3O3S/c19-16-11-10-15(17(20)22-16)18(24)21-12-6-8-14(9-7-12)27(25,26)23-13-4-2-1-3-5-13/h1-11,23H,(H,21,24)

Standard InChI Key:  KRYLEJUDCUYCCC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    9.8847   -6.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -6.8718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059   -6.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -8.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -8.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -9.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -9.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -9.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -7.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   -8.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -8.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -7.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -7.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9933   -7.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9704   -8.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -8.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -9.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   -9.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283   -9.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512   -8.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -9.7359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -9.7359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
  2 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 19 20  1  0
 16  2  1  0
 12 13  1  0
 10 26  1  0
  8 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868057

   ---

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: 405.84

Molecular Weight (Monoisotopic): 405.0350

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.81

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