N-(4-(2,5-dimethylphenyl)thiazol-2-yl)-4-(piperidine-1-carbonyl)benzenesulfonamide

ID: ALA4856686

PubChem CID: 150627525

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S2

Molecular Weight: 455.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(-c2csc(NS(=O)(=O)c3ccc(C(=O)N4CCCCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C23H25N3O3S2/c1-16-6-7-17(2)20(14-16)21-15-30-23(24-21)25-31(28,29)19-10-8-18(9-11-19)22(27)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25)

Standard InChI Key:  IXEYMXQNEDASHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3721   -4.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3482   -2.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0246   -4.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 24  1  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856686

   ---

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: 455.61

Molecular Weight (Monoisotopic): 455.1337

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.67

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.95

References

1. Shukla NM, Chan M, Lao FS, Chu PJ, Belsuzarri M, Yao S, Nan J, Sato-Kaneko F, Saito T, Hayashi T, Corr M, Carson DA, Cottam HB..  (2021)  Structure-activity relationship studies in substituted sulfamoyl benzamidothiazoles that prolong NF-κB activation.,  43  [PMID:34274759] [10.1016/j.bmc.2021.116242]

Source

Source(1):

• Scientific Literature