U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H11ClFN5O
Molecular Weight 355.7541
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HDS-029

SMILES

CC#CC(=Nc1cc2c(cn1)ncnc2Nc3ccc(c(c3)Cl)F)O

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 355.7541
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P00533|||Q9GZX1
Gene ID: 1956.0
Gene Symbol: EGFR
Target Organism: Homo sapiens (Human)
0.3 nM [IC50]
Target ID: P04626
Gene ID: 2064.0
Gene Symbol: ERBB2
Target Organism: Homo sapiens (Human)
1.1 nM [IC50]
Target ID: Q15303
Gene ID: 2066.0
Gene Symbol: ERBB4
Target Organism: Homo sapiens (Human)
0.5 nM [IC50]
Substance Class Chemical
Created
by admin
on Sat Jun 26 14:11:29 UTC 2021
Edited
by admin
on Sat Jun 26 14:11:29 UTC 2021
Record UNII
ZN0X0Q76F1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HDS-029
Common 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
TKI-39
Code English
Code System Code Type Description
PUBCHEM
11566580
Created by admin on Sat Jun 26 14:11:29 UTC 2021 , Edited by admin on Sat Jun 26 14:11:29 UTC 2021
PRIMARY
CAS
881001-19-0
Created by admin on Sat Jun 26 14:11:29 UTC 2021 , Edited by admin on Sat Jun 26 14:11:29 UTC 2021
PRIMARY
FDA UNII
ZN0X0Q76F1
Created by admin on Sat Jun 26 14:11:29 UTC 2021 , Edited by admin on Sat Jun 26 14:11:29 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR