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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H45ClN4O6.2CH4O3S
Molecular Weight 941.505
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TIMCODAR DIMESYLATE

SMILES

CS(O)(=O)=O.CS(O)(=O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N(C)[C@@H](CC2=CC=C(Cl)C=C2)C(=O)N(CC3=CC=CC=C3)C(CCC4=CC=NC=C4)CCC5=CC=NC=C5

InChI

InChIKey=LXIAWDJOQUWVQS-SHRURHRBSA-N
InChI=1S/C43H45ClN4O6.2CH4O3S/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31;2*1-5(2,3)4/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3;2*1H3,(H,2,3,4)/t37-;;/m0../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
TIMCODAR DIMESYLATE
USAN  
USAN  
Official Name English
Timcodar dimesilate [WHO-DD]
Common Name English
TIMCODAR DIMESYLATE [USAN]
Common Name English
TIMCODAR DIMESILATE
WHO-DD  
Common Name English
VX-853-2
Code English
Classification Tree Code System Code
NCI_THESAURUS C1744
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
Code System Code Type Description
USAN
JJ-28
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
PUBCHEM
9811663
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
EPA CompTox
DTXSID50171411
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
CAS
183313-30-6
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
ChEMBL
CHEMBL2059028
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
FDA UNII
44277I316G
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
NCI_THESAURUS
C2443
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY
MESH
C494139
Created by admin on Fri Dec 15 16:35:49 UTC 2023 , Edited by admin on Fri Dec 15 16:35:49 UTC 2023
PRIMARY