N-(3-(2-Amino-5-(4-(piperazin-1-yl)phenyl)pyridin-3-yl)-5methoxyphenyl)benzenesulfonamide

ID: ALA4776631

PubChem CID: 135348431

Max Phase: Preclinical

Molecular Formula: C28H29N5O3S

Molecular Weight: 515.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1

Standard InChI:  InChI=1S/C28H29N5O3S/c1-36-25-16-21(15-23(18-25)32-37(34,35)26-5-3-2-4-6-26)27-17-22(19-31-28(27)29)20-7-9-24(10-8-20)33-13-11-30-12-14-33/h2-10,15-19,30,32H,11-14H2,1H3,(H2,29,31)

Standard InChI Key:  JBTJGPURAPMJSS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776631

   ---

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: 515.64

Molecular Weight (Monoisotopic): 515.1991

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 109.58

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.64

CX Basic pKa: 8.90

CX LogP: 2.69

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.18

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