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Details

Stereochemistry ABSOLUTE
Molecular Formula C17H22N2O6S2
Molecular Weight 414.496
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of APRATASTAT

SMILES

CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C2=CC=C(OCC#CCO)C=C2

InChI

InChIKey=MAVDNGWEBZTACC-HNNXBMFYSA-N
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

HIDE SMILES / InChI

Molecular Formula C17H22N2O6S2
Molecular Weight 414.496
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:11:18 UTC 2023
Edited
by admin
on Fri Dec 15 16:11:18 UTC 2023
Record UNII
C6BZ5263BJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
APRATASTAT
INN   USAN  
INN   USAN  
Official Name English
TMI-005
Code English
3-THIOMORPHOLINECARBOXAMIDE, N-HYDROXY-4-((4-((4-HYDROXY-2-BUTYNYL)OXY)PHENYL)SULFONYL)-2,2-DIMETHYL, (3S)-
Common Name English
apratastat [INN]
Common Name English
(3S)-N-Hydroxy-4-[[4-[(4-hydroxybut-2-ynyl)oxy]phenyl]sulfonyl]-2,2-dimethylthiomorpholine-3-carboxamide
Systematic Name English
TMI-05
Code English
APRATASTAT [USAN]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C1970
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
Code System Code Type Description
ChEMBL
CHEMBL206815
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
USAN
QQ-22
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
EPA CompTox
DTXSID10870312
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
NCI_THESAURUS
C76767
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
SMS_ID
300000034147
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
FDA UNII
C6BZ5263BJ
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
CAS
287405-51-0
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
INN
8578
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
DRUG BANK
DB13020
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
PUBCHEM
11452716
Created by admin on Fri Dec 15 16:11:18 UTC 2023 , Edited by admin on Fri Dec 15 16:11:18 UTC 2023
PRIMARY
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TARGET -> INHIBITOR
TARGET -> INHIBITOR
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ACTIVE MOIETY