HDS-029

Details

Stereochemistry	ACHIRAL
Molecular Formula	C17H11ClFN5O
Molecular Weight	355.754
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC#CC(=O)NC1=CC2=C(C=N1)N=CN=C2NC3=CC=C(F)C(Cl)=C3

InChI

InChIKey=DLPSDPPZXRJQOY-UHFFFAOYSA-N

InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)

HIDE SMILES / InChI

Molecular Formula	C17H11ClFN5O
Molecular Weight	355.754
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Potency
Epidermal growth factor receptor 49 Target ID: P00533\|\|\|Q9GZX1 Gene ID: 1956.0 Gene Symbol: EGFR Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/16480284	Inhibitor 8504	0.3 nM [IC50]
Receptor tyrosine-protein kinase erbB-2 6 Target ID: P04626 Gene ID: 2064.0 Gene Symbol: ERBB2 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/16480284	Inhibitor 8504	1.1 nM [IC50]
Receptor tyrosine-protein kinase erbB-4 5 Target ID: Q15303 Gene ID: 2066.0 Gene Symbol: ERBB4 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/16480284	Inhibitor 8504	0.5 nM [IC50]

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:25:07 GMT 2025` Edited by `admin` on `Tue Apr 01 19:25:07 GMT 2025`
Record UNII	ZN0X0Q76F1
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

HDS-029

Common Name

English

TKI-39

Preferred Name

English

2-BUTYNAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)PYRIDO(3,4-D)PYRIMIDIN-6-YL)-

Systematic Name

English

EGFR/ERBB-2/ERBB-4 INHIBITOR

Common Name

English

N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)PYRIDO(3,4-D)PYRIMIDIN-6-YL)-2-BUTYNAMIDE

Systematic Name

English

N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)PYRIDO(3,4-D)PYRIMIDIN-6-YL)BUT-2-YNAMIDE

Systematic Name

English

Code System Code Type Description

PUBCHEM

11566580

Created by admin on Tue Apr 01 19:25:07 GMT 2025 , Edited by admin on Tue Apr 01 19:25:07 GMT 2025

PRIMARY

CAS

881001-19-0

Created by admin on Tue Apr 01 19:25:07 GMT 2025 , Edited by admin on Tue Apr 01 19:25:07 GMT 2025

PRIMARY

FDA UNII

ZN0X0Q76F1

Created by admin on Tue Apr 01 19:25:07 GMT 2025 , Edited by admin on Tue Apr 01 19:25:07 GMT 2025

PRIMARY

EPA CompTox

DTXSID50468712

Created by admin on Tue Apr 01 19:25:07 GMT 2025 , Edited by admin on Tue Apr 01 19:25:07 GMT 2025

PRIMARY

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