Details of the Drug

General Information of Drug (ID: DMRPS2X)

Drug Name
[3H](R)-NPTS
Synonyms [3H]-(R)-NPTS
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H27NO4
IUPAC Name
2-[methyl-[(3R)-3-[4-(4-methylbenzoyl)phenoxy]-3-phenylpropyl]amino]acetic acid
Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O[C@H](CCN(C)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C26H27NO4/c1-19-8-10-21(11-9-19)26(30)22-12-14-23(15-13-22)31-24(20-6-4-3-5-7-20)16-17-27(2)18-25(28)29/h3-15,24H,16-18H2,1-2H3,(H,28,29)/t24-/m1/s1
InChIKey
HNBKNDFZJLEZLZ-XMMPIXPASA-N
Cross-matching ID
PubChem CID
45270374
TTD ID
D07IYZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycine transporter GlyT-1 (SLC6A9) TTHJTF7 SC6A9_HUMAN Modulator [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
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 4.94E-01 -0.09 -0.34
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 1.64E-01 -0.03 -0.17
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: 4602).
2 [3H]-(R)-NPTS, a radioligand for the type 1 glycine transporter. Bioorg Med Chem Lett. 2003 Apr 7;13(7):1291-2.