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
CAS Number: 895155-26-7
TTD ID: D08TXL

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.