Details of the Drug

General Information of Drug (ID: DMZEMG6)

Drug Name

Atiratecan

Synonyms

CH-0793011; CH-0793076; CH-4556300; TP-300

Indication

Disease Entry	ICD 11	Status	REF
Colorectal cancer	2B91.Z	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)

586.6

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C31H34N6O6
IUPAC Name: [(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] 2-[(2-aminoacetyl)-methylamino]acetate
Canonical SMILES: CCCCCN1C=NC2=CC=CC3=C2C1=C4CN5C(=CC6=C(C5=O)COC(=O)[C@@]6(CC)OC(=O)CN(C)C(=O)CN)C4=N3
InChI: InChI=1S/C31H34N6O6/c1-4-6-7-11-36-17-33-21-9-8-10-22-26(21)28(36)18-14-37-23(27(18)34-22)12-20-19(29(37)40)16-42-30(41)31(20,5-2)43-25(39)15-35(3)24(38)13-32/h8-10,12,17H,4-7,11,13-16,32H2,1-3H3/t31-/m0/s1
InChIKey: CWJSAEZZZABNRI-HKBQPEDESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Colorectal cancer

ICD Disease Classification

2B91.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39

Molecular Expression Atlas (MEA)

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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 800024385)
2	Method development and validation of the simultaneous determination of a novel topoisomerase 1 inhibitor, the prodrug, and the active metabolite in human plasma using column-switching LC-MS/MS, and its application in a clinical trial. J Chromatogr B Analyt Technol Biomed Life Sci. 2011 Nov 15;879(30):3415-22.