2-[[2-(4-benzylpiperazine-1-carbonyl)phenyl]sulfonylamino]-N-(4-hydroxyphenyl)acetamida

ID: ALA4762070

PubChem CID: 146660843

Max Phase: Preclinical

Molecular Formula: C26H28N4O5S

Molecular Weight: 508.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C26H28N4O5S/c31-22-12-10-21(11-13-22)28-25(32)18-27-36(34,35)24-9-5-4-8-23(24)26(33)30-16-14-29(15-17-30)19-20-6-2-1-3-7-20/h1-13,27,31H,14-19H2,(H,28,32)

Standard InChI Key:  AXAYHWMZHPSWKD-UHFFFAOYSA-N

Molfile:  

 
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   18.8717   -6.3269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7316   -6.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4762070

   ---

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: 508.60

Molecular Weight (Monoisotopic): 508.1780

AlogP: 2.27

#Rotatable Bonds: 8

Polar Surface Area: 119.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.13

CX Basic pKa: 6.68

CX LogP: 2.28

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.61

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