Details of the Drug

General Information of Drug (ID: DMX2DQ5)

Drug Name

CHLOROCYCLINONE C

Synonyms

CHLOROCYCLINONE C; CHEMBL254815; BDBM50228359; methyl 2-chloro-6,8-dihydroxy-9-{1-[(hydroxyacetyl)oxy]ethyl}-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

528.9

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C26H21ClO10
IUPAC Name: methyl 2-chloro-6,8-dihydroxy-9-[1-(2-hydroxyacetyl)oxyethyl]-1-methoxy-3-methyl-7,12-dioxobenzo[a]anthracene-10-carboxylate
Canonical SMILES: CC1=CC2=CC(=C3C(=C2C(=C1Cl)OC)C(=O)C4=CC(=C(C(=C4C3=O)O)C(C)OC(=O)CO)C(=O)OC)O
InChI: InChI=1S/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3
InChIKey: LMNHPKWXMIGBEL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24180661
TTD ID: D0R9VV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Chlorocyclinones A-D, chlorinated angucyclinones from Streptomyces sp. strongly antagonizing rosiglitazone-induced PPAR-gamma activation. J Nat Prod. 2007 Dec;70(12):1934-8.