Details of the Drug

General Information of Drug (ID: DM7AXSM)

Drug Name
Apogossypolone
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 490.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H26O8
IUPAC Name
3-methyl-5-propan-2-yl-2-(1,4,6,7-tetrahydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalene-1,4,6,7-tetrone
Canonical SMILES
CC1=C(C(=O)C2=CC(=O)C(=O)C(=C2C1=O)C(C)C)C3=C(C4=CC(=C(C(=C4C(=C3C)O)C(C)C)O)O)O
InChI
InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-10,29,31,33,35H,1-6H3
InChIKey
PXSGRWNXASCGTJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135513044
CAS Number
886578-07-0
TTD ID
D03TTE

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.