Details of the Drug

General Information of Drug (ID: DMFL96Z)

Drug Name

Pegamotecan

Synonyms

Prothecan; EZ-246; PEG-camptothecin; PEG-camptothecin, Enzon; Polyethylene glycol-camptothecin, Enzon

Indication

Disease Entry	ICD 11	Status	REF
Esophageal cancer	2B70	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

981

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C52H48N6O14
IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[2-[2-[2-[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]acetyl]amino]propanoate
Canonical SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]6(C7=C(COC6=O)C(=O)N8CC9=CC1=CC=CC=C1N=C9C8=C7)CC
InChI: InChI=1S/C52H48N6O14/c1-5-51(35-19-39-43-31(17-29-11-7-9-13-37(29)55-43)21-57(39)45(61)33(35)23-69-49(51)65)71-47(63)27(3)53-41(59)25-67-15-16-68-26-42(60)54-28(4)48(64)72-52(6-2)36-20-40-44-32(18-30-12-8-10-14-38(30)56-44)22-58(40)46(62)34(36)24-70-50(52)66/h7-14,17-20,27-28H,5-6,15-16,21-26H2,1-4H3,(H,53,59)(H,54,60)/t27-,28-,51-,52-/m0/s1
InChIKey: DZNNFZGDBUXWMV-ZUWDIFAMSA-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

Esophageal cancer

ICD Disease Classification

2B70

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	ClinicalTrials.gov (NCT00080002) Efficacy of Pegamotecan (PEG-Camptothecin) in Localized or Metastatic Cancer of the Stomach or Gastroesophageal Junction. U.S. National Institutes of Health.
2	A phase II study of pegylated-camptothecin (pegamotecan) in the treatment of locally advanced and metastatic gastric and gastro-oesophageal junction adenocarcinoma. Cancer Chemother Pharmacol. 2009 Jan;63(2):363-70.