3-phenyl-N-(4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenylsulfonyl)propanamide

ID: ALA2335074

PubChem CID: 71567385

Max Phase: Preclinical

Molecular Formula: C26H22F3N3O3S

Molecular Weight: 513.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C26H22F3N3O3S/c1-18-7-10-20(11-8-18)23-17-24(26(27,28)29)30-32(23)21-12-14-22(15-13-21)36(34,35)31-25(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H,31,33)

Standard InChI Key:  POCGEBMGCNAVLM-UHFFFAOYSA-N

Molfile:  

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   31.0429   -9.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2335074

   N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.54

Molecular Weight (Monoisotopic): 513.1334

AlogP: 5.30

#Rotatable Bonds: 7

Polar Surface Area: 81.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.25

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.21

References

1. Marquez Ruiz JF, Kedziora K, Pigott M, Keogh B, Windle H, Gavin J, Kelleher DP, Gilmer JF..  (2013)  A nitrophenyl-based prodrug type for colorectal targeting of prednisolone, budesonide and celecoxib.,  23  (6): [PMID:23416011] [10.1016/j.bmcl.2013.01.060]

Source

Source(1):

• Scientific Literature