2-Fluoro-4-iodo-N-(4-(N-phenylsulfamoyl)phenyl)benzamide

ID: ALA4860248

PubChem CID: 164618091

Max Phase: Preclinical

Molecular Formula: C19H14FIN2O3S

Molecular Weight: 496.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(I)cc1F

Standard InChI:  InChI=1S/C19H14FIN2O3S/c20-18-12-13(21)6-11-17(18)19(24)22-14-7-9-16(10-8-14)27(25,26)23-15-4-2-1-3-5-15/h1-12,23H,(H,22,24)

Standard InChI Key:  FEETWFGNHVHRAS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.5067   -5.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194   -6.0216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3279   -5.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810   -7.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -7.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -8.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901   -6.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -7.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   -7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133   -7.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182   -7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182   -6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133   -6.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8042   -6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6270   -6.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6190   -7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240   -7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180   -8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6069   -8.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   -7.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709   -6.4300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -8.8810    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
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  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
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  2 19  1  0
 20 21  1  0
 21 22  2  0
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 20 25  2  0
 19 20  1  0
 16  2  1  0
 12 13  1  0
  6 26  1  0
  8 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860248

   ---

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: 496.30

Molecular Weight (Monoisotopic): 495.9754

AlogP: 4.48

#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: 4.62

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -2.13

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