Details of the Drug

General Information of Drug (ID: DMK4OL7)

Drug Name

Zinostatin stimalamer

Synonyms

Smancs (TN)

Indication

Disease Entry	ICD 11	Status	REF
Brain cancer	2A00	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

657.7

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C36H35NO11
IUPAC Name: [(4S,6R,9E,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 7-methoxy-2,5-dimethylnaphthalene-1-carboxylate
Canonical SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC\\2[C@@H](C=C3/C2=C\\C#C[C@@H]4[C@@](O4)(C#C3)[C@@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)C)NC)O)O
InChI: InChI=1S/C36H35NO11/c1-17-9-10-22-18(2)13-21(42-5)15-24(22)28(17)33(40)45-25-14-20-11-12-36(27-16-43-35(41)46-27)26(48-36)8-6-7-23(20)32(25)47-34-29(37-4)31(39)30(38)19(3)44-34/h7,9-10,13-15,19,25-27,29-32,34,37-39H,16H2,1-5H3/b23-7+/t19-,25-,26-,27+,29-,30+,31-,32?,34-,36+/m1/s1
InChIKey: FYQZGCBXYVWXSP-STTFAQHVSA-N

Cross-matching ID

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.