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Compounds
ALA4559585

4-((2-Methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methyl-6-((5-(trifluoromethyl)pyridin-2-yl)amino)nicotinamide

ID: ALA4559585

Chembl Id: CHEMBL4559585

PubChem CID: 75201785

Max Phase: Preclinical

Molecular Formula: C23H21F3N8O2

Molecular Weight: 498.47

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC

Standard InChI: InChI=1S/C23H21F3N8O2/c1-27-22(35)15-11-29-19(32-18-8-7-13(10-28-18)23(24,25)26)9-17(15)31-16-6-4-5-14(20(16)36-3)21-30-12-34(2)33-21/h4-12H,1-3H3,(H,27,35)(H2,28,29,31,32)

Standard InChI Key: WIXZZUOTUAIJAZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4559585
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-3-carboxamide

Associated Targets(Human)

JAK1 Tclin JAK1/TYK2 (259 Activities)

Discover Target: JAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)

Discover Target: TYK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Tyk2 Non-receptor tyrosine-protein kinase TYK2 (29 Activities)

Discover Target: Tyk2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 498.47	Molecular Weight (Monoisotopic): 498.1740	AlogP: 4.15	#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: 12.83	CX Basic pKa: 6.80	CX LogP: 4.38	CX LogD: 4.37
Aromatic Rings: 4	Heavy Atoms: 36	QED Weighted: 0.35	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