Details of the Drug

General Information of Drug (ID: DMK5JB8)

Drug Name

PMID19524438C6o

Synonyms

GTPL5800; BDBM50414494

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H13N3O2S2
IUPAC Name: 3-[bis(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
Canonical SMILES: C1=CSC=C1CN(CC2=CSC=C2)C3=NNC(=C3)C(=O)O
InChI: InChI=1S/C14H13N3O2S2/c18-14(19)12-5-13(16-15-12)17(6-10-1-3-20-8-10)7-11-2-4-21-9-11/h1-5,8-9H,6-7H2,(H,15,16)(H,18,19)
InChIKey: SQUDZZYXGWLQLZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxycarboxylic acid receptor 3 (HCAR3)	TT8WFXV	HCAR3_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	5-N,N-Disubstituted 5-aminopyrazole-3-carboxylic acids are highly potent agonists of GPR109b. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4207-9.