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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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

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)

MIA Detail

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.