Details of the Drug

General Information of Drug (ID: DM4EP6Y)

Drug Name

13-DEOXYADRIAMYCIN HYDROCHLORIDE

Synonyms

GPX-100; (8R,10S)-10-(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyloxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxynaphthacene-5,12-dione hydrochloride; 13-Deoxydoxorubicin hydrochloride

Indication

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

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

566

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

7

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C27H32ClNO10
IUPAC Name: (7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
Canonical SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(CCO)O)N)O.Cl
InChI: InChI=1S/C27H31NO10.ClH/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33;/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3;1H/t11-,14-,16-,17-,22+,27-;/m0./s1
InChIKey: YZSQITAPLDJGKS-RYQLBYGJSA-N

Cross-matching ID

PubChem CID: 9829418
CAS Number: 65360-29-4
TTD ID: D0NS8T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase II (TOP2)	TT0IHXV	TOP2A_HUMAN ; TOP2B_HUMAN	Modulator	[2]
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00123877) Study of GPX-100 in the Treatment of Metastatic Breast Cancer. U.S. National Institutes of Health.
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.