N-(5-(2-Amino-5-(2-(methylsulfonyl)phenyl)pyridin-3-yl)-2-methoxyphenyl)propane-1-sulfonamide

ID: ALA4778280

PubChem CID: 135348480

Max Phase: Preclinical

Molecular Formula: C22H25N3O5S2

Molecular Weight: 475.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccccc3S(C)(=O)=O)cnc2N)ccc1OC

Standard InChI:  InChI=1S/C22H25N3O5S2/c1-4-11-32(28,29)25-19-13-15(9-10-20(19)30-2)18-12-16(14-24-22(18)23)17-7-5-6-8-21(17)31(3,26)27/h5-10,12-14,25H,4,11H2,1-3H3,(H2,23,24)

Standard InChI Key:  KCOGCNYJOTZCIM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   19.4211  -21.8658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8172  -21.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0001  -21.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1951  -24.3153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6075  -25.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0166  -24.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9049  -22.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9038  -23.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6118  -23.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3215  -23.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3187  -22.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6100  -21.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0298  -23.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263  -24.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7338  -24.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4418  -24.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4379  -23.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7298  -23.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1435  -23.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8487  -23.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5539  -23.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5501  -22.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8354  -21.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332  -22.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3179  -24.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1957  -23.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1971  -21.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4871  -24.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7797  -24.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0717  -24.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1969  -21.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7178  -22.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 25  1  0
  8 26  1  0
  7 27  1  0
 26  4  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 24  1  1  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778280

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.59

Molecular Weight (Monoisotopic): 475.1236

AlogP: 3.56

#Rotatable Bonds: 8

Polar Surface Area: 128.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.82

CX Basic pKa: 5.88

CX LogP: 1.82

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.14

References

1. Suebsuwong C,Dai B,Pinkas DM,Duddupudi AL,Li L,Bufton JC,Schlicher L,Gyrd-Hansen M,Hu M,Bullock AN,Degterev A,Cuny GD.  (2020)  Receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors based on a 3,5-diphenyl-2-aminopyridine scaffold.,  200  [PMID:32505849] [10.1016/j.ejmech.2020.112417]

Source

Source(1):

• Scientific Literature