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

ID: ALA2283575

PubChem CID: 76320045

Max Phase: Preclinical

Molecular Formula: C29H30N4O3S

Molecular Weight: 514.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H30N4O3S/c1-2-18-33-25(27(29(30)34)28(31-33)22-16-17-22)19-20-12-14-21(15-13-20)24-10-6-7-11-26(24)37(35,36)32-23-8-4-3-5-9-23/h3-15,22,32H,2,16-19H2,1H3,(H2,30,34)

Standard InChI Key:  WCEPCZCCNOFLMS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2283575

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

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: 514.65

Molecular Weight (Monoisotopic): 514.2039

AlogP: 5.33

#Rotatable Bonds: 10

Polar Surface Area: 107.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.61

CX Basic pKa: 2.21

CX LogP: 5.03

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.13

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