Details of the Drug

General Information of Drug (ID: DM3R9PL)

Drug Name

Pyrazole derivative 1

Synonyms

PMID26161824-Compound-11

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

495.8

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H21Cl3N4OS
IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide
Canonical SMILES: CSC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H21Cl3N4OS/c1-31-21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey: MDNGVPOVESSODT-UHFFFAOYSA-N