6-((5-Fluoro-4-methylpyridin-2-yl)amino)-4-((2-methoxy-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylnicotinamide

ID: ALA4435079

Chembl Id: CHEMBL4435079

PubChem CID: 155511037

Max Phase: Preclinical

Molecular Formula: C23H23FN8O2

Molecular Weight: 462.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nncn2C)c1OC

Standard InChI:  InChI=1S/C23H23FN8O2/c1-13-8-19(27-11-16(13)24)30-20-9-18(15(10-26-20)23(33)25-2)29-17-7-5-6-14(21(17)34-4)22-31-28-12-32(22)3/h5-12H,1-4H3,(H,25,33)(H2,26,27,29,30)

Standard InChI Key:  KFOYIPCPRULHIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435079

   ---

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: 462.49

Molecular Weight (Monoisotopic): 462.1928

AlogP: 3.58

#Rotatable Bonds: 7

Polar Surface Area: 118.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.20

CX Basic pKa: 6.91

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.26

References

1. Wrobleski ST, Moslin R, Lin S, Zhang Y, Spergel S, Kempson J, Tokarski JS, Strnad J, Zupa-Fernandez A, Cheng L, Shuster D, Gillooly K, Yang X, Heimrich E, McIntyre KW, Chaudhry C, Khan J, Ruzanov M, Tredup J, Mulligan D, Xie D, Sun H, Huang C, D'Arienzo C, Aranibar N, Chiney M, Chimalakonda A, Pitts WJ, Lombardo L, Carter PH, Burke JR, Weinstein DS..  (2019)  Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.,  62  (20): [PMID:31318208] [10.1021/acs.jmedchem.9b00444]

Source

Source(1):

• Scientific Literature