Details of the Drug

General Information of Drug (ID: DMK4IBO)

Drug Name
KM-233-M
Synonyms KM-233-M; CHEMBL512531; BDBM50244322; 3-[1-(3-Fluoro-phenyl)-1-methyl-ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
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): 1 Molecular Weight (mw) 380.5
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H29FO2
IUPAC Name
(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Canonical SMILES
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)C4=CC(=CC=C4)F)O
InChI
InChI=1S/C25H29FO2/c1-15-9-10-20-19(11-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-6-8-18(26)12-16/h6-9,12-14,19-20,27H,10-11H2,1-5H3/t19-,20-/m1/s1
InChIKey
IKKCHJJZMJZQEO-WOJBJXKFSA-N
Cross-matching ID
PubChem CID
44593431
TTD ID
D0D7OR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Inhibitor [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN 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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Exploring the substituent effects on a novel series of C1'-dimethyl-aryl Delta8-tetrahydrocannabinol analogs. Bioorg Med Chem. 2008 Jul 1;16(13):6489-500.