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Details

Stereochemistry ABSOLUTE
Molecular Formula C100H150N20O24
Molecular Weight 2016.3806
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Abefolastat Tesaroxetan

SMILES

OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)NC34CNCCNCC(CNCCNC3)(CNCCNC4)NC(=O)CCCC(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@H](CC6=CC=CC=C6)C(=O)NCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI

InChIKey=KUSHPDNZFGMDOD-MXMGMDFJSA-N
InChI=1S/C100H150N20O24/c121-81(107-49-25-21-37-73(93(135)136)115-97(143)117-75(95(139)140)45-47-87(127)128)39-19-3-1-5-23-51-109-89(131)77(59-69-29-11-7-12-30-69)113-91(133)79(61-71-33-15-9-16-34-71)111-83(123)41-27-43-85(125)119-99-63-101-53-56-104-66-100(67-105-57-54-102-64-99,68-106-58-55-103-65-99)120-86(126)44-28-42-84(124)112-80(62-72-35-17-10-18-36-72)92(134)114-78(60-70-31-13-8-14-32-70)90(132)110-52-24-6-2-4-20-40-82(122)108-50-26-22-38-74(94(137)138)116-98(144)118-76(96(141)142)46-48-88(129)130/h7-18,29-36,73-80,101-106H,1-6,19-28,37-68H2,(H,107,121)(H,108,122)(H,109,131)(H,110,132)(H,111,123)(H,112,124)(H,113,133)(H,114,134)(H,119,125)(H,120,126)(H,127,128)(H,129,130)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H2,115,117,143)(H2,116,118,144)/t73-,74-,75-,76-,77+,78+,79+,80+,99?,100?/m0/s1

HIDE SMILES / InChI

Molecular Formula C100H150N20O24
Molecular Weight 2016.3806
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 11:06:10 GMT 2025
Edited
by admin
on Wed Apr 02 11:06:10 GMT 2025
Record UNII
6XMC6456DZ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Abefolastat Tesaroxetan
USAN  
Official Name English
(3S,3’S,7S,7’S,23R,23’R,26R,26’R)-32,32’-[(3,6,10,13,16,19-Hexaazabicyclo[6.6.6]icosane-1,8-diyl)bis(azanediyl)]bis(23,26-dibenzyl-5,13,22,25,28,32-hexaoxo-4,6,12,21,24,27-hexaazadotriacontane-1,3,7-tricarboxylic) acid
Preferred Name English
SAR-bis-PSMA
Code English
L-Lysine, 4<sup>N<sup>6</sup></sup>,4?<sup>N<sup>6</sup></sup>-[1,1?-[3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diylbis[imino(1,5-dioxo-5,1-pentanediyl)]]bis(D-phenylalanyl-D-phenylalanyl-8-aminooctanoyl)]bis[N<sup>2</sup>-[[[(1S)-1,3-dicarboxypr
Systematic Name English
ABEFOLASTAT TESAROXETAN [USAN]
Common Name English
Code System Code Type Description
CAS
2254661-83-9
Created by admin on Wed Apr 02 11:06:10 GMT 2025 , Edited by admin on Wed Apr 02 11:06:10 GMT 2025
PRIMARY
USAN
NO-06
Created by admin on Wed Apr 02 11:06:10 GMT 2025 , Edited by admin on Wed Apr 02 11:06:10 GMT 2025
PRIMARY
PUBCHEM
168510622
Created by admin on Wed Apr 02 11:06:10 GMT 2025 , Edited by admin on Wed Apr 02 11:06:10 GMT 2025
PRIMARY
FDA UNII
6XMC6456DZ
Created by admin on Wed Apr 02 11:06:10 GMT 2025 , Edited by admin on Wed Apr 02 11:06:10 GMT 2025
PRIMARY
INN
12799
Created by admin on Wed Apr 02 11:06:10 GMT 2025 , Edited by admin on Wed Apr 02 11:06:10 GMT 2025
PRIMARY