Details of the Drug

General Information of Drug (ID: DMHFPRJ)

Drug Name
A-796260
Synonyms
895155-26-7; (1-(2-morpholinoethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone; A-796260; UNII-5N69DXA53Z; CHEMBL262865; 5N69DXA53Z; A 796260; A-796,260; ZCFHOMLAFTWDFM-UHFFFAOYSA-N; A796260; Morpholino-ethyl analogue, 32; SCHEMBL2076954; CTK8B4187; BDBM21311; MolPort-023-278-969; ZINC14975818; ANW-44204; AKOS015999103; (1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone; KB-74376; AJ-65531; AS-19178; AX8228482; TC-132949; ST24020055; X5014; J3.566.431I
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 354.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H30N2O2
IUPAC Name
[1-(2-morpholin-4-ylethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Canonical SMILES
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCN4CCOCC4)C
InChI
InChI=1S/C22H30N2O2/c1-21(2)20(22(21,3)4)19(25)17-15-24(18-8-6-5-7-16(17)18)10-9-23-11-13-26-14-12-23/h5-8,15,20H,9-14H2,1-4H3
InChIKey
ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11584525
ChEBI ID
CHEMBL262865
CAS Number
895155-26-7
TTD ID
D08TXL
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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 Pain
ICD Disease Classification MG30-MG3Z
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 Indol-3-ylcycloalkyl ketones: effects of N1 substituted indole side chain variations on CB(2) cannabinoid receptor activity. J Med Chem. 2010 Jan 14;53(1):295-315.