Details of the Drug

General Information of Drug (ID: DMWCM2I)

Drug Name
PMID26560530-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H22O4
IUPAC Name
4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Canonical SMILES
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChIKey
HCZKYJDFEPMADG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4534
ChEBI ID
CHEMBL52
CAS Number
500-38-9
TTD ID
D0DK4I
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tissue transglutaminase (TG2) TT2F4OL TGM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Transglutaminase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):49-63.