4-methoxy-N-(5-(p-tolyl)-1H-pyrazol-3-yl)benzenesulfonamide

ID: ALA5272340

Max Phase: Preclinical

Molecular Formula: C17H17N3O3S

Molecular Weight: 343.41

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C)cc3)[nH]n2)cc1

Standard InChI:  InChI=1S/C17H17N3O3S/c1-12-3-5-13(6-4-12)16-11-17(19-18-16)20-24(21,22)15-9-7-14(23-2)8-10-15/h3-11H,1-2H3,(H2,18,19,20)

Standard InChI Key:  HRCQJGZFUHRLOS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9149   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -2.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -1.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  9 13  2  0
 14 11  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 18 23  1  0
 23 22  2  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5272340

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.41

Molecular Weight (Monoisotopic): 343.0991

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 84.08

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.35

CX Basic pKa: 2.64

CX LogP: 3.28

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.49

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature