Details of the Drug

General Information of Drug (ID: DMRC4LE)

Drug Name

Sch 202596

Synonyms

Sch 202596; GTPL6128; Sch-202596; (1S)-3',4-Dioxo-4'-[[(1R)-2-(methoxycarbonyl)-4beta,5beta,6alpha-trihydroxy-2-cyclohexen-1alpha-yl]oxy]-5',7'-dichloro-6-methoxy-6'-methylspiro[2,5-cyclohexadiene-1,2'(3'H)-benzofuran]-2-carboxylic acid methyl ester; methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonyl-1-cyclohex-2-enyl]oxy]spiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

585.3

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C25H22Cl2O12
IUPAC Name: methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonylcyclohex-2-en-1-yl]oxyspiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Canonical SMILES: CC1=C(C2=C(C(=C1Cl)O[C@H]3[C@H]([C@@H]([C@@H](C=C3C(=O)OC)O)O)O)C(=O)[C@]4(O2)C(=CC(=O)C=C4OC)C(=O)OC)Cl
InChI: InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1
InChIKey: LNGFWDFUPRZMJI-VEHFIHCQSA-N

Cross-matching ID

PubChem CID: 11758032
CAS Number: 196615-89-1
TTD ID: D09QPH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Galanin receptor (GAL-R)	TTOPAY7	GALR1_HUMAN ; GALR2_HUMAN ; GALR3_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6128).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 245).