4-(3-(4-(benzyloxy)phenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide

ID: ALA4172978

PubChem CID: 145949493

Max Phase: Preclinical

Molecular Formula: C29H27N3O3S

Molecular Weight: 497.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccc(OCc4ccccc4)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C29H27N3O3S/c1-21-7-9-24(10-8-21)29-19-28(31-32(29)25-13-17-27(18-14-25)36(30,33)34)23-11-15-26(16-12-23)35-20-22-5-3-2-4-6-22/h2-18,29H,19-20H2,1H3,(H2,30,33,34)

Standard InChI Key:  ALLQSNUIYCIDDK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   43.7528  -16.0467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   44.1655  -16.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7569  -12.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4240  -12.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.0487  -16.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4960   -9.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   47.2548  -13.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
 13 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4172978

   ---

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: 497.62

Molecular Weight (Monoisotopic): 497.1773

AlogP: 5.58

#Rotatable Bonds: 7

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: 4.20

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.36

References

1. Fioravanti R, Desideri N, Carta A, Atzori EM, Delogu I, Collu G, Loddo R..  (2017)  Inhibitors of Yellow Fever Virus replication based on 1,3,5-triphenyl-4,5-dihydropyrazole scaffold: Design, synthesis and antiviral evaluation.,  141  [PMID:29028528] [10.1016/j.ejmech.2017.09.060]

Source

Source(1):

• Scientific Literature