4-((2-(Ethylsulfonyl)phenyl)amino)-6-((5-fluoropyridin-2-yl)amino)-N-methylnicotinamide

ID: ALA4453827

Chembl Id: CHEMBL4453827

PubChem CID: 155523996

Max Phase: Preclinical

Molecular Formula: C20H20FN5O3S

Molecular Weight: 429.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC

Standard InChI:  InChI=1S/C20H20FN5O3S/c1-3-30(28,29)17-7-5-4-6-15(17)25-16-10-19(24-12-14(16)20(27)22-2)26-18-9-8-13(21)11-23-18/h4-12H,3H2,1-2H3,(H,22,27)(H2,23,24,25,26)

Standard InChI Key:  GZJUTIBRGWTYKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453827

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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: 429.48

Molecular Weight (Monoisotopic): 429.1271

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 113.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa: 5.90

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.60

References

1. Moslin R, Zhang Y, Wrobleski ST, Lin S, Mertzman M, Spergel S, Tokarski JS, Strnad J, Gillooly K, McIntyre KW, Zupa-Fernandez A, Cheng L, Sun H, Chaudhry C, Huang C, D'Arienzo C, Heimrich E, Yang X, Muckelbauer JK, Chang C, Tredup J, Mulligan D, Xie D, Aranibar N, Chiney M, Burke JR, Lombardo L, Carter PH, Weinstein DS..  (2019)  Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).,  62  (20): [PMID:31314518] [10.1021/acs.jmedchem.9b00443]

Source

Source(1):

• Scientific Literature