Details of the Drug

General Information of Drug (ID: DMFM19S)

Drug Name
SNAP-5114
Synonyms
157604-55-2; (S)-SNAP-5114; (S)-SNAP 5114; CHEMBL75035; (S)-1-[2-[TRIS(4-METHOXYPHENYL)METHOXY]ETHYL]-3-PIPERIDINECARBOXYLIC ACID; GTPL4677; SCHEMBL18187570; CTK0H0672; DTXSID40440224; MolPort-003-983-686; HMS3268E15; ZINC3995954; MFCD06411702; BN0494; BDBM50039246; AKOS024456666; NCGC00025217-02; B6792; SR-01000597587; (S)-SNAP-5114, > SR-01000597587-1; (S)-1-(2-(tris(4-methoxyphenyl)methoxy)ethyl)piperidine-3-carboxylic acid; (3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic
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): 2 Molecular Weight (mw) 505.6
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H35NO6
IUPAC Name
(3S)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O
InChI
InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
InChIKey
VDLDUZLDZBVOAS-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
10458835
ChEBI ID
CHEMBL75035
CAS Number
157604-55-2
TTD ID
D0H7WK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid transporter 4 (SLC6A11) TTHVBOC S6A11_HUMAN Blocker [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 4677).
2 GABA-level increasing and anticonvulsant effects of three different GABA uptake inhibitors. Neuropharmacology. 2000 Sep;39(12):2399-407.