Details of the Drug

General Information of Drug (ID: DMX9ER7)

Drug Name
BIZELESIN
Synonyms Bizelesin < Rec INN; U-77779; (S,S)-1,3-Bis[2-[1-(Chloromethyl)-5-hydroxy-8-methyl-1,2,3,6-tetrahydrobenzo[1,2-b:4,3-b']dipyrrol-3-ylcarbonyl]-1H-indol-5-yl]urea
Indication
Disease Entry ICD 11 Status REF
Skin disease EA00-EM0Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 815.7
Logarithm of the Partition Coefficient (xlogp) 6.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C43H36Cl2N8O5
IUPAC Name
1,3-bis[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]urea
Canonical SMILES
CC1=CNC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)NC6=CC7=C(C=C6)NC(=C7)C(=O)N8C[C@H](C9=C1C(=CNC1=C(C=C98)O)C)CCl)CCl)O
InChI
InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1
InChIKey
FONKWHRXTPJODV-DNQXCXABSA-N
Cross-matching ID
PubChem CID
60794
CAS Number
129655-21-6
UNII
L0O9OBI87E
DrugBank ID
DB12352
TTD ID
D09HJS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00003021) Bizelesin in Treating Patients With Advanced Cancer. U.S. National Institutes of Health.
2 Mapping of DNA alkylation sites induced by adozelesin and bizelesin in human cells by ligation-mediated polymerase chain reaction. Biochemistry. 1994 May 17;33(19):6024-30.