2-[[2-(4-hydroxyanilino)-2-oxo-ethyl]sulfamoyl]-N-[(4-methylphenyl)methylbenzamide

ID: ALA4744541

PubChem CID: 146660841

Max Phase: Preclinical

Molecular Formula: C23H23N3O5S

Molecular Weight: 453.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)c2ccccc2S(=O)(=O)NCC(=O)Nc2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C23H23N3O5S/c1-16-6-8-17(9-7-16)14-24-23(29)20-4-2-3-5-21(20)32(30,31)25-15-22(28)26-18-10-12-19(27)13-11-18/h2-13,25,27H,14-15H2,1H3,(H,24,29)(H,26,28)

Standard InChI Key:  PLJCMNNMJCVUGW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.0615   -2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744541

   ---

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: 453.52

Molecular Weight (Monoisotopic): 453.1358

AlogP: 2.55

#Rotatable Bonds: 8

Polar Surface Area: 124.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.13

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.60

References

1. Bazan HA,Bhattacharjee S,Burgos C,Recio J,Abet V,Pahng AR,Jun B,Heap J,Ledet AJ,Gordon WC,Edwards S,Paul D,Alvarez-Builla J,Bazan NG.  (2020)  A novel pipeline of 2-(benzenesulfonamide)-N-(4-hydroxyphenyl) acetamide analgesics that lack hepatotoxicity and retain antipyresis.,  202  [PMID:32629335] [10.1016/j.ejmech.2020.112600]

Source

Source(1):

• Scientific Literature