Details of the Drug

General Information of Drug (ID: DMD7Z3H)

Drug Name
Benzylcinnamate
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 238.28
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H14O2
IUPAC Name
benzyl (E)-3-phenylprop-2-enoate
Canonical SMILES
C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
InChIKey
NGHOLYJTSCBCGC-VAWYXSNFSA-N
Cross-matching ID
PubChem CID
5273469
ChEBI ID
CHEBI:146174
CAS Number
103-41-3
TTD ID
D0XV2A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member C2 (AKR1C2) OTQ2XMO3 AK1C2_HUMAN Gene/Protein Processing [2]
Amine oxidase A (MAOA) OT8NIWMQ AOFA_HUMAN Gene/Protein Processing [3]
Amine oxidase B (MAOB) OTTDFM1O AOFB_HUMAN Gene/Protein Processing [3]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [2]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [4]
Metallothionein-1A (MT1A) OTKBH52X MT1A_HUMAN Gene/Protein Processing [2]
Metallothionein-2 (MT2A) OTHOACHD MT2_HUMAN Gene/Protein Processing [2]
NAD(P)H dehydrogenase 1 (NQO1) OTZGGIVK NQO1_HUMAN Gene/Protein Processing [2]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [5]
Thioredoxin OT6XU6VW THIO_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.
2 A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutan Ocul Toxicol. 2010 Sep;29(3):171-92.
3 Combining initro and in silico approaches to evaluate the multifunctional profile of rosmarinic acid from Blechnum brasiliense on targets related to neurodegeneration. Chem Biol Interact. 2016 Jul 25;254:135-45.
4 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
5 Improvement of human cell line activation test (h-CLAT) using short-time exposure methods for prevention of false-negative results. J Toxicol Sci. 2018;43(3):229-240. doi: 10.2131/jts.43.229.