Details of the Drug

General Information of Drug (ID: DMDPXUA)

Drug Name

N-(6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-2,2-DIMETHYL-3,4-DIHYDRO-2H-PYRANO[2,3-B]PYRIDIN-4-YL)-3-HYDROXY-2,2-DIMETHYLPROPANAMIDE (ENANTIOMERIC MIX)

Synonyms

CHEMBL1083016; N-(6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-2,2-DIMETHYL-3,4-DIHYDRO-2H-PYRANO[2,3-B]PYRIDIN-4-YL)-3-HYDROXY-2,2-DIMETHYLPROPANAMIDE (ENANTIOMERIC MIX); SCHEMBL1404523; BDBM50320175

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): 2

Molecular Weight (mw)

533.9

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C27H27Cl3N2O3
IUPAC Name: N-[6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3-hydroxy-2,2-dimethylpropanamide
Canonical SMILES: CC1(CC(C2=C(O1)N=C(C(=C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl)NC(=O)C(C)(C)CO)C
InChI: InChI=1S/C27H27Cl3N2O3/c1-26(2,14-33)25(34)31-22-13-27(3,4)35-24-20(22)12-19(15-5-7-16(28)8-6-15)23(32-24)18-10-9-17(29)11-21(18)30/h5-12,22,33H,13-14H2,1-4H3,(H,31,34)
InChIKey: BRSUJFVKAISEFW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24992105
TTD ID: D0I4AF

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	Dihydro-pyrano[2,3-b]pyridines and tetrahydro-1,8-naphthyridines as CB1 receptor inverse agonists: synthesis, SAR and biological evaluation. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3750-4.