Details of the Drug

General Information of Drug (ID: DMPWCTH)

Drug Name

Neocarzinostatin

Synonyms

ZINOSTATIN; Neocarzinostatin (JAN); Zinostatin (USAN/INN); SCHEMBL1347615; D02046; 33862-EP2311453A1; 33862-EP2298765A1; 33862-EP2295426A1; 33862-EP2298764A1; 33862-EP2298748A2; 33862-EP2295427A1; 33862-EP2295055A2; 33862-EP2272832A1; 33862-EP2311829A1; 33862-EP2305642A2; 33862-EP2275420A1; 33862-EP2311808A1; 33862-EP2298768A1; 33862-EP2295416A2; 120130-EP2272832A1

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

661.6

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C35H35NO12
IUPAC Name: [(4S,6R,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Canonical SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C=C3C2CC#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O
InChI: InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
InChIKey: BLXZMHNVKCEIJX-PNKAXBHOSA-N

Cross-matching ID

PubChem CID: 5282473
CAS Number: 9014-02-2
TTD ID: D0H0SJ

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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.