3-cyclopropyl-5-((2'-(N-phenylsulfamoyl)biphenyl-4-yl)methyl)-1-propyl-1H-pyrazole-4-carboxylic acid

ID: ALA2283574

PubChem CID: 76327282

Max Phase: Preclinical

Molecular Formula: C29H29N3O4S

Molecular Weight: 515.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1nc(C2CC2)c(C(=O)O)c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H29N3O4S/c1-2-18-32-25(27(29(33)34)28(30-32)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)37(35,36)31-23-8-4-3-5-9-23/h3-15,22,31H,2,16-19H2,1H3,(H,33,34)

Standard InChI Key:  FZYDKZAAWXSXIF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2283574

   3-Cyclopropyl-5-[[4-[2-(phenylsulfamoyl)phenyl]phenyl]methyl]-1-propylpyrazole-4-carboxylic acid

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: 515.64

Molecular Weight (Monoisotopic): 515.1879

AlogP: 5.93

#Rotatable Bonds: 10

Polar Surface Area: 101.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.36

CX Basic pKa: 1.89

CX LogP: 5.51

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.97

References

1. Sharma MC, Kohli DV.  (2013)  Comprehensive structureactivity relationship analysis of substituted 5-(biphenyl-4-ylmethyl) pyrazoles derivatives as AT1 selective angiotensin II receptor antagonists: 2D and kNNMFA QSAR approach,  22  (5): [10.1007/s00044-012-0206-8]

Source

Source(1):

• Scientific Literature