Details of the Drug

General Information of Drug (ID: DM5DI1G)

• Drug Name: CARZELESIN
• Synonyms: Carzelesin < Rec INN; U-80244; (S)-N-[2-[1-(Chloromethyl)-8-methyl-5-(N-phenylcarbamoyloxy)-1,2,3,6-tetrahydrobenzo[1,2-b:4,3-b']dipyrrol-3-ylcarbonyl]-1H-indol-5-yl]-6-(diethylamino)benzofuran-2-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 729.2
  Logarithm of the Partition Coefficient (xlogp); 7.9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C41H37ClN6O5
  IUPAC Name: [(8S)-8-(chloromethyl)-6-[5-[[6-(diethylamino)-1-benzofuran-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-phenylcarbamate
  Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C7C(=CNC7=C(C=C65)OC(=O)NC8=CC=CC=C8)C)CCl
  InChI: InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)/t26-/m1/s1
  InChIKey: BBZDXMBRAFTCAA-AREMUKBSSA-N
• Cross-matching ID:
  PubChem CID: 3034013
  CAS Number: 119813-10-4
  TTD ID: D0O1MP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Binder	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001664)
• [2] Sequence selectivity of DNA alkylation by adozelesin and carzelesin. Arch Pharm Res. 1998 Aug;21(4):385-90.