2[[2-(4-hydroxyanilino)-2-oxo-ethyl]sulfamoyl]-N-(2-phenylethyl)benzamide

ID: ALA4762179

PubChem CID: 146660842

Max Phase: Preclinical

Molecular Formula: C23H23N3O5S

Molecular Weight: 453.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccccc1)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C23H23N3O5S/c27-19-12-10-18(11-13-19)26-22(28)16-25-32(30,31)21-9-5-4-8-20(21)23(29)24-15-14-17-6-2-1-3-7-17/h1-13,25,27H,14-16H2,(H,24,29)(H,26,28)

Standard InChI Key:  RPCHOOHBCZMYSY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762179

   ---

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: 2.28

#Rotatable Bonds: 9

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: 2.50

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.35

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