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]
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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
CAS Number: 157604-55-2
TTD ID: D0H7WK

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.