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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

729.2

Logarithm of the Partition Coefficient (xlogp)

7.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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

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	Binder	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.