N-(3-(5-(2-((5-Acrylamido-2-methoxyphenyl)amino)pyridin-4-yl)-2-(methylthio)-1H-imidazol-4-yl)phenyl)-2-((1,3-dioxoisoindolin-2-yl)methyl)-6-fluoro-3-hydroxybenzamide

ID: ALA5188399

PubChem CID: 163228652

Max Phase: Preclinical

Molecular Formula: C41H32FN7O6S

Molecular Weight: 769.81

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1

Standard InChI: InChI=1S/C41H32FN7O6S/c1-4-34(51)44-25-12-15-32(55-2)30(20-25)46-33-19-23(16-17-43-33)37-36(47-41(48-37)56-3)22-8-7-9-24(18-22)45-38(52)35-28(31(50)14-13-29(35)42)21-49-39(53)26-10-5-6-11-27(26)40(49)54/h4-20,50H,1,21H2,2-3H3,(H,43,46)(H,44,51)(H,45,52)(H,47,48)

Standard InChI Key: KTEDETIDNJUQIZ-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

TGFBR2 Tchem TGF-beta receptor type II (795 Activities)

Discover Target: TGFBR2

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

ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)

Discover Target: ERBB4

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

MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)

Discover Target: MAP4K5

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

MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)

Discover Target: MINK1

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

TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)

Discover Target: TNK2

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

Discover Target: STK3

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 769.81	Molecular Weight (Monoisotopic): 769.2119	AlogP: 7.63	#Rotatable Bonds: 12
Polar Surface Area: 178.64	Molecular Species: NEUTRAL	HBA: 10	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.28	CX Basic pKa: 6.02	CX LogP: 7.02	CX LogD: 6.96
Aromatic Rings: 6	Heavy Atoms: 56	QED Weighted: 0.05	Np Likeness Score: -1.19

References

1. Wittlinger F, Heppner DE, To C, Günther M, Shin BH, Rana JK, Schmoker AM, Beyett TS, Berger LM, Berger BT, Bauer N, Vasta JD, Corona CR, Robers MB, Knapp S, Jänne PA, Eck MJ, Laufer SA.. (2022) Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites., 65 (2.0): [PMID:34668706] [10.1021/acs.jmedchem.1c00848]

N-(3-(5-(2-((5-Acrylamido-2-methoxyphenyl)amino)pyridin-4-yl)-2-(methylthio)-1H-imidazol-4-yl)phenyl)-2-((1,3-dioxoisoindolin-2-yl)methyl)-6-fluoro-3-hydroxybenzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source