Details of the Drug

General Information of Drug (ID: DM2YOVC)

Drug Name

LU32-176B

Synonyms

LU32-176B; GTPL4756; SCHEMBL5726290

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

398.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H24F2N2O2
IUPAC Name: 4-[4,4-bis(4-fluorophenyl)butylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
Canonical SMILES: C1CC(C2=C(C1)ONC2=O)NCCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI: InChI=1S/C23H24F2N2O2/c24-17-10-6-15(7-11-17)19(16-8-12-18(25)13-9-16)3-2-14-26-20-4-1-5-21-22(20)23(28)27-29-21/h6-13,19-20,26H,1-5,14H2,(H,27,28)
InChIKey: QOSIKKDOOCQXMT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transporter GAT-1 (SLC6A1)	TTPRKM0	SC6A1_HUMAN	Inhibitor	[2]
Na(+)/Cl(-) betaine/GABA transporter (SLC6A12)	TTQBMPI	S6A12_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
GABA transporter GAT-1 (SLC6A1)	DTT	SLC6A1	4.99E-02	-0.24	-0.62

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4756).
2	First demonstration of a functional role for central nervous system betaine/{gamma}-aminobutyric acid transporter (mGAT2) based on synergistic anti... J Pharmacol Exp Ther. 2005 Feb;312(2):866-74.