Details of the Drug

General Information of Drug (ID: DM1BQY3)

Drug Name

PMID21185185C21

Synonyms

GTPL5789; BDBM50342520

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)

389.4

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H20FN5O4
IUPAC Name: (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid
Canonical SMILES: C[C@@H]1CCC(=C(C1)NC(=O)[C@H](CC2=NC(=NO2)C3=NC=C(C=C3)F)N)C(=O)O
InChI: InChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1
InChIKey: CDYGJIFOATYSNF-SKDRFNHKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acid receptor (HCAR2)	TTWNV8U	HCAR2_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The discovery of high affinity agonists of GPR109a with reduced serum shift and improved ADME properties. Bioorg Med Chem Lett. 2011 May 1;21(9):2721-4.