Details of the Drug

General Information of Drug (ID: DM0CQIP)

Drug Name
Duocarmycin
Synonyms
AC1L1FCB; CTK7A0066; methyl 4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate; methyl 4-hydroxy-2,8-dimethyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
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): 1 Molecular Weight (mw) 509.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H27N3O8
IUPAC Name
methyl 4-hydroxy-2,8-dimethyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
Canonical SMILES
CC1CN(C2=CC(=C3C(=C12)C(=O)C(N3)(C)C(=O)OC)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC
InChI
InChI=1S/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3
InChIKey
WQAYQZWERWNDPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3175
TTD ID
D05ITH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid minor groove (hDNA min) TTOVXHF NOUNIPROTAC Breaker [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structural studies of atom-specific anticancer drugs acting on DNA. Pharmacol Ther. 1999 Sep;83(3):181-215.