ADH-1 TRIFLUROACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H34N8O6S2.C2HF3O2
Molecular Weight	684.709
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)C(F)(F)F.[H][C@]1(CSSC[C@]([H])(NC(C)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1)C(N)=O

InChI

InChIKey=RMLOJFSXNMROLS-BMLUHVGESA-N

InChI=1S/C22H34N8O6S2.C2HF3O2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17;3-2(4,5)1(6)7/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33);(H,6,7)/t11-,14-,15-,16-,17-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C2HF3O2
Molecular Weight	114.0233
Charge	0
Count

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

Molecular Formula	C22H34N8O6S2
Molecular Weight	570.685
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Cadherin-2 2 Target ID: CHEMBL1697669 Sources: https://adisinsight.springer.com/drugs/800014745 \| https://www.ncbi.nlm.nih.gov/pubmed/17721921 \| https://focusbio.com.au/products/exherin-trifluoroacetate/	Inhibitor 8297

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:52:50 GMT 2023` Edited by `admin` on `Fri Dec 15 15:52:50 GMT 2023`
Record UNII	4OJ57R316O
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ADH-1 TRIFLUROACETATE

Common Name

English

L-CYSTEINAMIDE, N-ACETYL-L-CYSTEINYL-L-HISTIDYL-L-ALANYL-L-VALYL-, CYCLIC (1-5)-DISULFIDE TRIFLUROACETATE

Common Name

English

Code System Code Type Description

PUBCHEM

24203776

Created by admin on Fri Dec 15 15:52:50 GMT 2023 , Edited by admin on Fri Dec 15 15:52:50 GMT 2023

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CAS

1135237-88-5

Created by admin on Fri Dec 15 15:52:50 GMT 2023 , Edited by admin on Fri Dec 15 15:52:50 GMT 2023

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EPA CompTox

DTXSID10150444

Created by admin on Fri Dec 15 15:52:50 GMT 2023 , Edited by admin on Fri Dec 15 15:52:50 GMT 2023

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FDA UNII

4OJ57R316O

Created by admin on Fri Dec 15 15:52:50 GMT 2023 , Edited by admin on Fri Dec 15 15:52:50 GMT 2023

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TRIFLUOROACETIC ACID

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