Details of the Drug

General Information of Drug (ID: DMMKOPX)

Drug Name

PM-00104

Synonyms

Zalypsis; PM00104; UNII-C21EZR41AY; C21EZR41AY; PM-00104; 308359-57-1; (6aS,7R,13S,14S,16R)-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-16-[({(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}amino)methyl]-6,7,12,13,14,16-hexahydro-6aH-7,13-epimino[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocin-5-yl acetate; SCHEMBL7975282; DTXSID0044026; NOCAS_44026; DB12454; CS-1940; HY-16401; 2-Propenamide, N-(((6aS,7R,13S,14S,16R)-5-(acetyloxy)-6,6a,7,13,14,16-hexahydro-8,14-dihydroxy-9-methoxy-4,10,17-trimethyl-7,13-imino-12H-1,3-dioxolo

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

709.7

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C37H38F3N3O8
IUPAC Name: [(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
Canonical SMILES: CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)O)CNC(=O)/C=C/C7=CC(=CC=C7)C(F)(F)F)OCO6)C)OC(=O)C)C(=C1OC)O
InChI: InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1
InChIKey: VPAHZSUNBOYNQY-DLVGLDQCSA-N

Cross-matching ID

PubChem CID: 16061448
CAS Number: 308359-57-1
UNII: C21EZR41AY
DrugBank ID: DB12454
TTD ID: D0M7PU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Zinc finger protein 93	OTJZ7E43	ZNF93_HUMAN	Drug Response	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00900562) Clinical Trial of PM00104 (Zalypsis) in Patients With Advanced and/or Metastatic Endometrial or Cervical Cancer Previously Treated With One Line of Systemic Chemotherapy. U.S. National Institutes of Health.
2	Zalypsis has in vitro activity in acute myeloid blasts and leukemic progenitor cells through the induction of a DNA damage response. Haematologica. 2011 May;96(5):687-95.
3	ZNF93 increases resistance to ET-743 (Trabectedin; Yondelis) and PM00104 (Zalypsis) in human cancer cell lines. PLoS One. 2009 Sep 9;4(9):e6967. doi: 10.1371/journal.pone.0006967.