Details of the Drug

General Information of Drug (ID: DMIKD8X)

Drug Name
COMBETASTATIN
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 318.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H22O5
IUPAC Name
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]phenol
Canonical SMILES
COC1=C(C(=CC(C1)/C=C\\C2=CC(=C(C=C2)OC)O)OC)OC
InChI
InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-10,13,19H,11H2,1-4H3/b6-5-
InChIKey
YHCKDJOSGUSXBN-WAYWQWQTSA-N
Cross-matching ID
PubChem CID
44303123
TTD ID
D0B6OH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin (TUB) TTML2WA NOUNIPROTAC Inhibitor [1]
Tubulin beta (TUBB) TTYFKSZ NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tubulin (TUB) DTT NO-GeName 7.94E-02 0.35 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Asymmetric synthesis of antimitotic combretadioxolane with potent antitumor activity against multi-drug resistant cells. Bioorg Med Chem Lett. 1998 Aug 4;8(15):1997-2000.