6-((5-Fluoropyridin-2-yl)amino)-4-((2-methoxyphenyl)amino)-N-methylnicotinamide

ID: ALA4460194

Chembl Id: CHEMBL4460194

PubChem CID: 121285043

Max Phase: Preclinical

Molecular Formula: C19H18FN5O2

Molecular Weight: 367.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1OC

Standard InChI:  InChI=1S/C19H18FN5O2/c1-21-19(26)13-11-23-18(25-17-8-7-12(20)10-22-17)9-15(13)24-14-5-3-4-6-16(14)27-2/h3-11H,1-2H3,(H,21,26)(H2,22,23,24,25)

Standard InChI Key:  RNFXHTFBTWGHHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460194

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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: 367.38

Molecular Weight (Monoisotopic): 367.1445

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 88.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa: 5.89

CX LogP: 3.97

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.24

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