Details of the Drug

General Information of Drug (ID: DM7QGSX)

Drug Name
KW-2450
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Discontinued in Phase 1/2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 687.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C35H37N5O6S2
IUPAC Name
N-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;4-methylbenzenesulfonic acid
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=C(SC=C1)C(=O)NC2=C(C=CC(=C2)CN3CCN(CC3)C(=O)CO)/C=C/C4=NNC5=CC=CC=C54
InChI
InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;
InChIKey
SIJKXSMUXNJNQM-HRNDJLQDSA-N
Cross-matching ID
PubChem CID
56847547
ChEBI ID
CHEMBL5283463
CAS Number
1360433-93-7
TTD ID
D0M3OR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Insulin receptor (INSR) TTCBFJO INSR_HUMAN Modulator [2]
Insulin-like growth factor I receptor (IGF1R) TTHRID2 IGF1R_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Breast cancer
ICD Disease Classification 2C60-2C65
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Insulin receptor (INSR) DTT INSR 1.03E-05 0.26 0.66
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800030562)
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.