N-(3-Methoxy-5-(2-methyl-5-(4-(piperazin-1-yl)phenyl)pyridin-3-yl)phenyl)ethanesulfonamide

ID: ALA4776443

PubChem CID: 135348442

Max Phase: Preclinical

Molecular Formula: C25H30N4O3S

Molecular Weight: 466.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1

Standard InChI:  InChI=1S/C25H30N4O3S/c1-4-33(30,31)28-22-13-20(14-24(16-22)32-3)25-15-21(17-27-18(25)2)19-5-7-23(8-6-19)29-11-9-26-10-12-29/h5-8,13-17,26,28H,4,9-12H2,1-3H3

Standard InChI Key:  QKIQUHJMKMTYPI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.0283   -9.3948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -8.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -8.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -8.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8586   -8.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -9.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662  -10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737  -11.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7951   -8.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055   -8.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2085   -8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2075   -7.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973   -6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -7.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578  -11.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -9.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -7.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -9.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -9.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
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 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 11 28  1  0
  5 29  1  0
  9 30  1  0
 30 31  1  0
 29  1  1  0
  1 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776443

   ---

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: 466.61

Molecular Weight (Monoisotopic): 466.2039

AlogP: 3.90

#Rotatable Bonds: 7

Polar Surface Area: 83.56

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: 8.75

CX LogP: 2.11

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.34

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