Details of the Drug

General Information of Drug (ID: DMAVBKP)

Drug Name

SIB-1893

Synonyms

SIB 1893; SIB-1893; 2-methyl-6-(2-phenylethenyl)pyridine; 6266-99-5; SIB1893; 2-methyl-6-[(E)-2-phenylethenyl]pyridine; 7370-21-0; CHEMBL88612; MLS002607995; (E)-2-methyl-6-styrylpyridine; [E]-2-Methyl-6-[2-phenylethenyl]pyridine; (E)-2-Methyl-6-[2-phenylethenyl]pyridine; SR-01000076143; Lopac0_001171; Pyridine,2-methyl-6-(2-phenylethenyl)-; AC1NSKMI; AC1Q4VO3; GTPL1432; CHEBI:93178; BDBM86715; MolPort-003-959-634; HMS3263L03; ZINC3941522; 2-[(E)-Styryl]-6-methylpyridine; NSC36665; SIB 1893, >99%, solid; Tox21_501171

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): 0

Molecular Weight (mw)

195.26

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H13N
IUPAC Name: 2-methyl-6-[(E)-2-phenylethenyl]pyridine
Canonical SMILES: CC1=NC(=CC=C1)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3/b11-10+
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-N

Cross-matching ID

PubChem CID: 5311432
ChEBI ID: CHEBI:93178
CAS Number: 6266-99-5
TTD ID: D0Q6VH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[3]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

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: 1432).
2	Design and synthesis of noncompetitive metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3371-5.
3	Inhibition of human hepatic CYP isoforms by mGluR5 antagonists. Life Sci. 2004 Jul 9;75(8):947-53.