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CHEM ISTRY D A T A B A S E
Compound Summary for CID 23630211
IVYQPSHHYIAUFO-VXKWHMMOSA-N
STRUCTURE
VENDORS
PubChem CID:
LITERATURE
PATENTS
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BIOACTIVITIES
23630211 GSK1016790A; 942206-85-1; IVYQPSHHYIAUFO-VXKWHMMOSA-N; (N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-
Chemical Names:
piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide; GSK 1016790A; GSK-1016790A More...
Molecular Formula:
C28 H32 Cl2 N4 O6 S 2
Molecular Weight:
655.606 g/mol
InChI Key:
IVYQPSHHYIAUFO-VXKWHMMOSA-N
PUBCHEM
COMPOUND
IVYQPSHHYIAUFO-VXKWHMMOSA-N
Modify Date: 2018-04-14; Create Date: 2008-01-01
Contents 1 2D Structure 2 3D Conformer 3 Names and Identifiers 4 Chemical and Physical Properties 5 Related Records 6 Chemical Vendors 7 Literature 8 Patents 9 Biological Test Results 10 Classification 11 Information Sources
1 2D Structure Search
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2 3D Conformer Search
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3 Names and Identifiers 3.1 Computed Descriptors 3.1.1 IUPAC Name N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide from PubChem
3.1.2 InChI InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,913,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1 from PubChem
3.1.3 InChI Key IVYQPSHHYIAUFO-VXKWHMMOSA-N from PubChem
3.1.4 Canonical SMILES CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3 from PubChem
3.1.5 Isomeric SMILES CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3 from PubChem
3.2 Molecular Formula C28 H32 Cl2 N4 O6 S 2 from PubChem
3.3 Other Identifiers 3.3.1 CAS 942206-85-1 from EPA DSStox
3.3.2 Wikipedia Title
GSK1016790A
Description
chemical compound from Wikipedia
3.4 Synonyms 3.4.1 MeSH Entry Terms 1. GSK 1016790A 2. GSK-1016790A 3. GSK1016790A 4. N-(1-((4-(2-(((2,4-dichlorophenyl)sulfonyl)amino)-3-hydroxypropanoyl)-1-piperazinyl)carbonyl)-3-methylbutyl)-1-benzothiophene-2-carboxamide from MeSH
3.4.2 Depositor-Supplied Synonyms 1. GSK1016790A
11. DTXSID30635248
21. GSK
2. 942206-85-1
12. MolPort-044-560-329
22. N-((1
3. IVYQPSHHYIAUFO-VXKWHMMOSA-N
13. IN1906
23. N-((1
4. (N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide
14. MFCD12912413
24. N-[(2
5. GSK 1016790A
15. s8107
25. N-[(2
6. GSK-1016790A
16. ZINC95571016
7. D03HJW
17. AKOS030527025
8. GSK101
18. CS-5660
9. GTPL4205
19. NCGC00250409-01
10. SCHEMBL5007988
20. HY-19608
from PubChem
4 Chemical and Physical Properties 4.1 Computed Properties Property Name
Property Value
Molecular Weight
655.606 g/mol
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
10
Complexity
1070
CACTVS Substructure Key Fingerprint
AAADcfB7uABmAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB9AAAHgYQSAAADSrh 2CYyAcPAAgqMAiFSEHDDAJAkDRBIiJmIBsgKcDahlzGUYQhitgCoiYcYiICOAAIAAACEAIA ABAAAAQgBAAAAAAAAAA==
Topological Polar Surface Area
173 A^2
Monoisotopic Mass
654.114 g/mol
Exact Mass
654.114 g/mol
XLogP3-AA
4.4
Compound Is Canonicalized
true
Formal Charge
0
Heavy Atom Count
42
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Isotope Atom Count
0
Covalently-Bonded Unit Count
1 from PubChem
5 Related Records 5.1 Related Compounds with Annotation LOADING... PLEASE WAIT...
from PubChem
5.2 Related Compounds Same Connectivity
4 records
Same Parent, Connectivity
4 records
Similar Compounds
201 records
Similar Conformers
16 records from PubChem
5.3 Substances 5.3.1 Related Substances Same
30 records from PubChem
5.3.2 Substances by Category LOADING... PLEASE WAIT...
from PubChem
5.4 Entrez Crosslinks PubMed
5 records
Taxonomy
1 record
Gene
1 record from PubChem
6 Chemical Vendors LOADING... PLEASE WAIT...
from PubChem
7 Literature 7.1 Depositor Provided PubMed Citations LOADING... PLEASE WAIT...
from PubChem
7.2 NLM Curated PubMed Citations LOADING... PLEASE WAIT...
from PubChem
7.3 Springer Nature References LOADING... PLEASE WAIT...
from Springer Nature
7.4 Chemical Co-Occurrences in Literature LOADING... PLEASE WAIT...
View More Chemical-Chemical Co-Occurrences and Evidence for IVYQPSHHYIAUFO-VXKWHMMOSA-N from PubChem
8 Patents 8.1 Depositor-Supplied Patent Identifiers LOADING... PLEASE WAIT...
from PubChem
9 Biological Test Results 9.1 BioAssay Results LOADING... PLEASE WAIT...
from PubChem
10 Classification 10.1 Ontologies 10.1.1 MeSH Tree LOADING... PLEASE WAIT...
from MeSH
10.1.2 WIPO IPC LOADING... PLEASE WAIT...
from WIPO
10.1.3 Guide to PHARMACOLOGY Target Classification LOADING... PLEASE WAIT...
from IUPHAR/BPS Guide to PHARMACOLOGY
11 Information Sources 1. EPA DSStox /source/EPA DSStox N-[(2S)-1-{4-[N-(2,4-Dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID30635248 https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID30635248
2. Springer Nature /source/Springer Nature Literature references related to scientific contents from Springer Nature journals and books. Read more ... https://link.springer.com/
3. Wikipedia /source/Wikipedia GSK1016790A https://www.wikidata.org/wiki/Q27077862 https://www.wikidata.org/wiki/Q27077862
4. PubChem Data deposited in or computed by PubChem https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov
5. MeSH /source/MeSH N-(1-((4-(2-(((2,4-dichlorophenyl)sulfonyl)amino)-3-hydroxypropanoyl)-1-piperazinyl)carbonyl)-3-methylbutyl)-1-benzothiophene-2-carboxamide https://www.ncbi.nlm.nih.gov/mesh/67530602 https://www.ncbi.nlm.nih.gov/mesh/67530602 MeSH Tree http://www.nlm.nih.gov/mesh/meshhome.html http://www.nlm.nih.gov/mesh/meshhome.html
6. WIPO /source/WIPO International Patent Classification http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/
7. IUPHAR/BPS Guide to PHARMACOLOGY /source/IUPHAR/BPS Guide to PHARMACOLOGY Target Classification http://www.guidetopharmacology.org/ http://www.guidetopharmacology.org/
