Details of the Drug

General Information of Drug (ID: DMW9ERM)

Drug Name
AM-1714
Synonyms
AM-1714; UNII-E3OY6PCU04; E3OY6PCU04; CHEMBL429797; BWKBVEVEQOCSCF-UHFFFAOYSA-N; 335371-37-4; SCHEMBL3298491; BDBM50228072; 6H-Dibenzo(b,d)pyran-6-one, 3-(1,1-dimethylheptyl)-1,9-dihydroxy-; 3-(1,1-Dimethylheptyl)-1,9-dihydroxy-6H-dibenzo[b,d]pyran-6-one; 1,9-dihydroxy-3-(2-methyloctan-2-yl)-6H-benzo[c]chromen-6-one
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) 354.4
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H26O4
IUPAC Name
1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
Canonical SMILES
CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)O)O
InChI
InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-13-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3
InChIKey
BWKBVEVEQOCSCF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9950486
ChEBI ID
CHEMBL429797
CAS Number
335371-37-4
TTD ID
D0E3ET
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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]
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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
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References

1 Cannabilactones: a novel class of CB2 selective agonists with peripheral analgesic activity. J Med Chem. 2007 Dec 27;50(26):6493-500.