TAK-044 free acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H53N9O11S
Molecular Weight	928.021
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[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=HAHANBGRLRTDGL-HKJVWEGHSA-N

InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/t30-,31+,32-,33+,34-,39+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C45H53N9O11S
Molecular Weight	928.021
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

PubMed

Title	Date	PubMed
Renal endothelin in FK506-induced nephrotoxicity in spontaneously hypertensive rats.	1998 Jan	9517403
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	11327643

Substance Class	Chemical Created by `admin` on `Sat Dec 16 20:13:00 UTC 2023` Edited by `admin` on `Sat Dec 16 20:13:00 UTC 2023`
Record UNII	GV4UZC9M2H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TAK-044 free acid

Code

English

Cyclo[4-oxo-4-(4-phenyl-1-piperazinyl)-L-2-aminobutanoyl-L-α-aspartyl-D-2-(2-thienyl)glycyl-L-leucyl-D-tryptophyl-D-α-aspartyl]

Systematic Name

English

Cyclo[(αS)-α-amino-γ-oxo-4-phenyl-1-piperazinebutanoyl-L-α-aspartyl-(2S)-2-(2-thienyl)glycyl-L-leucyl-D-tryptophyl-D-α-aspartyl]

Systematic Name

English

Code System Code Type Description

PUBCHEM

123883

Created by admin on Sat Dec 16 20:13:01 UTC 2023 , Edited by admin on Sat Dec 16 20:13:01 UTC 2023

PRIMARY

CAS

150210-46-1

Created by admin on Sat Dec 16 20:13:01 UTC 2023 , Edited by admin on Sat Dec 16 20:13:01 UTC 2023

PRIMARY

FDA UNII

GV4UZC9M2H

Created by admin on Sat Dec 16 20:13:01 UTC 2023 , Edited by admin on Sat Dec 16 20:13:01 UTC 2023

PRIMARY

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					GV4UZC9M2H

TAK-044 free acid

ACTIVE MOIETY

Amount: