Details of the Drug

General Information of Drug (ID: DMXIUO5)

Drug Name
KT6006
Synonyms
KT 6006; 118736-03-1; 9,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-10-carboxylic acid, 2,3,9,10,11,12-hexahydro-5,10,16-trihydroxy-9-methyl-1-oxo-, methyl ester, (9S-(9alpha,10alpha,12alpha))-
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) 499.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H21N3O7
IUPAC Name
methyl (15S,16S,18R)-10,23-dihydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate
Canonical SMILES
C[C@@]12[C@H](C[C@@H](O1)N3C4=C(C=C(C=C4)O)C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8)O)CNC6=O)C(=O)OOC
InChI
InChI=1S/C27H21N3O7/c1-27-16(26(34)37-35-2)9-19(36-27)29-17-5-3-11(31)7-13(17)21-22-15(10-28-25(22)33)20-14-8-12(32)4-6-18(14)30(27)24(20)23(21)29/h3-8,16,19,31-32H,9-10H2,1-2H3,(H,28,33)/t16-,19-,27+/m1/s1
InChIKey
JKEBWJSRGQOXNU-TUZCJGOLSA-N
Cross-matching ID
PubChem CID
196744
CAS Number
118736-03-1
TTD ID
D08VGL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_HUMAN Inducer [1]
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
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Induction of mammalian DNA topoisomerase I mediated DNA cleavage by antitumor indolocarbazole derivatives. Biochemistry. 1992 Dec 8;31(48):12069-75.