Details of the Drug

General Information of Drug (ID: DMJ8ZFR)

Drug Name

ADOZELESIN

Synonyms

Adosar; Adozelesin < Rec INN; U-73975; (7bR,8aS)-N-[2-[(1,2,4,5,8,8a-Hexahydro-7-methyl-4-oxocyclopropa[c]pyrrolo[3,2-e]indol-2-yl)carbonyl]-1H-indol-5-yl]-2-benzofurancarboxamide

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

502.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H22N4O4
IUPAC Name: N-[2-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
Canonical SMILES: CC1=CNC2=C1[C@@]34C[C@@H]3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8O7
InChI: InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36)/t18-,30+/m1/s1
InChIKey: BYRVKDUQDLJUBX-JJCDCTGGSA-N

Cross-matching ID

PubChem CID: 6917987
CAS Number: 110314-48-2
TTD ID: D0X5UH

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]

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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 800000874)
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.