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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H49N9O11S.2Na
Molecular Weight 957.958
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TAK-044

SMILES

[Na+].[Na+].CCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)C3=CC=CC=C3)NC(=O)[C@@H](CC([O-])=O)NC(=O)[C@@H](CC4=CNC5=CC=CC=C45)NC1=O)C6=CC=CS6

InChI

InChIKey=QIBLMEZRKOPSMJ-OKENEAAASA-L
InChI=1S/C44H51N9O11S.2Na/c1-2-9-29-39(59)47-30(20-25-24-45-28-13-7-6-12-27(25)28)40(60)49-32(22-36(55)56)42(62)48-31(21-35(54)53-17-15-52(16-18-53)26-10-4-3-5-11-26)41(61)50-33(23-37(57)58)43(63)51-38(44(64)46-29)34-14-8-19-65-34;;/h3-8,10-14,19,24,29-33,38,45H,2,9,15-18,20-23H2,1H3,(H,46,64)(H,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,63)(H,55,56)(H,57,58);;/q;2*+1/p-2/t29-,30+,31-,32+,33-,38+;;/m0../s1

HIDE SMILES / InChI

Approval Year

PubMed

PubMed

TitleDatePubMed
Renal endothelin in FK506-induced nephrotoxicity in spontaneously hypertensive rats.
1998 Jan
Effects of the ET(A)/ET(B) antagonist, TAK-044, on blood pressure and renal excretory function after unclipping of conscious one-kidney-one-clip hypertensive rats.
2001 Mar
Name Type Language
TAK-044
Code English
TAK 044
Code English
CYCLO((.ALPHA.S)-.ALPHA.-AMINO-.GAMMA.-OXO-4-PHENYL-1-PIPERAZINEBUTANOYL-L-.ALPHA.-ASPARTYL-(2S)-2-(2-THIENYL)GLYCYL-L-LEUCYL-D-TRYPTOPHYL-D-.ALPHA.-ASPARTYL), SODIUM SALT (1:2)
Common Name English
CYCLO((.ALPHA.S)-.ALPHA.-AMINO-.GAMMA.-OXO-4-PHENYL-1-PIPERAZINEBUTANOYL-L-.ALPHA.-ASPARTYL-(2S)-2-(2-THIENYL)GLYCYL-L-LEUCYL-D-TRYPTOPHYL-D-.ALPHA.-ASPARTYL), DISODIUM SALT
Systematic Name English
Code System Code Type Description
PUBCHEM
123882
Created by admin on Sat Dec 16 20:12:17 GMT 2023 , Edited by admin on Sat Dec 16 20:12:17 GMT 2023
PRIMARY
CAS
157380-72-8
Created by admin on Sat Dec 16 20:12:17 GMT 2023 , Edited by admin on Sat Dec 16 20:12:17 GMT 2023
PRIMARY
FDA UNII
2M7AWG7TXE
Created by admin on Sat Dec 16 20:12:17 GMT 2023 , Edited by admin on Sat Dec 16 20:12:17 GMT 2023
PRIMARY