Details of the Drug

General Information of Drug (ID: DM3XRJT)

Drug Name

PRAVADOLINE

Synonyms

Pravadoline; 92623-83-1; (4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone; UNII-P3JW662TWA; WIN 48098; P3JW662TWA; CHEMBL13178; NCGC00160396-01; DSSTox_RID_81361; DSSTox_CID_26127; DSSTox_GSID_46127; Pravadoline, Pravadoline Maleate; Pravadolina; Pravadolinum; (4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone; SMR001550504; Pravadoline [INN]; CAS-92623-83-1; Pravadolinum [INN-Latin]; Pravadolina [INN-Spanish]; AC1Q5EGD; MLS006010335; MLS004774040; SCHEMBL488940; Pravadoline(WIN 48 09

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

378.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H26N2O3
IUPAC Name: (4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
Canonical SMILES: CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 56463
CAS Number: 92623-83-1
TTD ID: D0L6RT

Combinatorial Drugs (CBD)

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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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Morpholinoalkylindenes as antinociceptive agents: Novel cannabinoid receptor agonists, Bioorg. Med. Chem. Lett. 5(4):381-386 (1995).