Details of the Drug

General Information of Drug (ID: DMO78QB)

Drug Name

CHLOROCYCLINONE B

Synonyms

CHLOROCYCLINONE B; CHEMBL254814; BDBM50228360; methyl 9-[1-(acetyloxyethyl)]-2-chloro-6,8-dihydroxy-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)

512.9

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C26H21ClO9
IUPAC Name: methyl 9-(1-acetyloxyethyl)-2-chloro-6,8-dihydroxy-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)C)C(=O)OC)O
InChI: InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3
InChIKey: MFLXCCWOEBQIHW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24762580
TTD ID: D0RL8P

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.