Details of the Drug

General Information of Drug (ID: DMF1P6W)

Drug Name
SU 6656
Synonyms
su6656; 330161-87-0; SU-6656; SU6656; CHEMBL605003; (3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide; (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide; SR-01000076237; 2,3-Dihydro-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-indole-5-sulfonamide; AC1NSM2X; Lopac-S-9692; Lopac0_000979; MLS002153475; GTPL6044; EX-A584; MolPort-003-959-609; HMS3229I04; HMS2232C04
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H21N3O3S
IUPAC Name
(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
Canonical SMILES
CN(C)S(=O)(=O)C1=CC\\2=C(C=C1)NC(=O)/C2=C\\C3=CC4=C(N3)CCCC4
InChI
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
InChIKey
LOGJQOUIVKBFGH-YBEGLDIGSA-N
Cross-matching ID
PubChem CID
5312137
DrugBank ID
DB08039
TTD ID
D0CE3R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
AMP-activated protein kinase (AMPK) TTLAFZV AAPK1_HUMAN ; AAKB1_HUMAN ; AAKG1_HUMAN Inhibitor [2]
Aurora B messenger RNA (AURKB mRNA) TT9RTBL AURKB_HUMAN Inhibitor [2]
Aurora kinase C (AURKC) TTLYXIT AURKC_HUMAN Inhibitor [2]
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [2]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amphiregulin (AREG) OTJFOR67 AREG_HUMAN Protein Interaction/Cellular Processes [3]
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Protein Interaction/Cellular Processes [4]
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) OTPLXCDN DYR1A_HUMAN Gene/Protein Processing [5]
Keratin, type I cytoskeletal 18 (KRT18) OTVLQFIP K1C18_HUMAN Gene/Protein Processing [4]
Keratin, type II cytoskeletal 8 (KRT8) OTTM4X11 K2C8_HUMAN Gene/Protein Processing [4]
POU domain, class 5, transcription factor 1 (POU5F1) OTDHHN7O PO5F1_HUMAN Gene/Protein Processing [4]
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) OTDOTWU4 KS6A1_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aurora kinase C (AURKC) DTT AURKC 2.66E-02 -0.53 -0.8
Aurora B messenger RNA (AURKB mRNA) DTT AURKB 3.85E-05 0.2 0.86
Proto-oncogene c-Src (SRC) DTT SRC 8.62E-01 -0.17 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6044).
2 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
3 Src family kinase inhibitors block amphiregulin-mediated autocrine ErbB signaling in normal human keratinocytes. Mol Pharmacol. 2005 Apr;67(4):1145-57. doi: 10.1124/mol.104.004689. Epub 2004 Dec 22.
4 A small molecule inhibitor of SRC family kinases promotes simple epithelial differentiation of human pluripotent stem cells. PLoS One. 2013;8(3):e60016. doi: 10.1371/journal.pone.0060016. Epub 2013 Mar 20.
5 The specificities of protein kinase inhibitors: an update. Biochem J. 2003 Apr 1;371(Pt 1):199-204. doi: 10.1042/BJ20021535.