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

Details

Stereochemistry ACHIRAL
Molecular Formula C21H15F2N5O
Molecular Weight 391.3743
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TPA-023B

SMILES

CC(C)(c1cnn2c(cnc2n1)-c3ccc(c(c3)-c4c(cccc4F)C#N)F)O

InChI

InChIKey=PCZLQMGFNUNVOM-UHFFFAOYSA-N
InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3

HIDE SMILES / InChI

Molecular Formula C21H15F2N5O
Molecular Weight 391.3743
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:03:00 UTC 2021
Edited
by admin
on Sat Jun 26 06:03:00 UTC 2021
Record UNII
GMY695BP6Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TPA-023B
Code English
TPA 023B
Code English
3-FLUORO-2-(2-FLUORO-5-(3-(1-HYDROXY-1-METHYL-ETHYL)IMIDAZO(1,2-B)(1,2,4)TRIAZIN-7-YL)PHENYL)BENZONITRILE
Systematic Name English
(1,1'-BIPHENYL)-2-CARBONITRILE, 2',6-DIFLUORO-5'-(3-(1-HYDROXY-1-METHYLETHYL)IMIDAZO(1,2-B)(1,2,4)TRIAZIN-7-YL)-
Systematic Name English
Code System Code Type Description
FDA UNII
GMY695BP6Q
Created by admin on Sat Jun 26 06:03:00 UTC 2021 , Edited by admin on Sat Jun 26 06:03:00 UTC 2021
PRIMARY
CAS
425377-76-0
Created by admin on Sat Jun 26 06:03:00 UTC 2021 , Edited by admin on Sat Jun 26 06:03:00 UTC 2021
PRIMARY
PUBCHEM
9865233
Created by admin on Sat Jun 26 06:03:00 UTC 2021 , Edited by admin on Sat Jun 26 06:03:00 UTC 2021
PRIMARY
MANUFACTURER PRODUCT INFORMATION
TPA-023B
Created by admin on Sat Jun 26 06:03:00 UTC 2021 , Edited by admin on Sat Jun 26 06:03:00 UTC 2021
PRIMARY
Related Record Type Details
TARGET->PARTIAL AGONIST
BINDING
Ki
TARGET -> INHIBITOR
BINDING
Ki
TARGET->PARTIAL AGONIST
BINDING
Ki
Related Record Type Details
ACTIVE MOIETY
In the TPA023-1.0-mg/kg-trained group, four to six rats showed full generalization to TPA023B at 0.32 to 32 mg/kg. The ED50 value was 0.206 mg/kg. Response rates were not strongly affected by TPA023B in any of the three training groups. The highest TPA023B dose tested was determined by solubility limits of TPA023B in relation to the maximal volume of injection preferred (i.e., 2 ml/kg i.p.).