Details of the Drug

General Information of Drug (ID: DM6EMYB)

Drug Name
US8937193-compound-6b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 518.6
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H30O8
IUPAC Name
3-methyl-5-(2-methylpropyl)-2-[1,4,6,7-tetrahydroxy-3-methyl-5-(2-methylpropyl)naphthalen-2-yl]naphthalene-1,4,6,7-tetrone
Canonical SMILES
CC1=C(C(=O)C2=CC(=O)C(=O)C(=C2C1=O)CC(C)C)C3=C(C4=CC(=C(C(=C4C(=C3C)O)CC(C)C)O)O)O
InChI
InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h9-12,31,33,35,37H,7-8H2,1-6H3
InChIKey
WDQZGCJOCKBUQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136183441
TTD ID
D0CR9A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bcl-2-related protein A1 (BCL2A1) TTGT9C7 B2LA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Apogossypolone derivatives as anticancer agents. US8937193.