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

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.