[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

Identification

Generic Name
[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
DrugBank Accession Number
DB04764
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 399.528
Monoisotopic: 399.231062565
Chemical Formula
C26H29N3O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTryptase beta-2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Pyridinecarboxylic acids and derivatives / N-acylpiperidines / Phenylmethylamines / Benzylamines / Aralkylamines / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds
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Substituents
Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
N-acylpiperidine, pyridinecarboxamide (CHEBI:45157)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CCLHROFBSWWOQO-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
IUPAC Name
1-(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine
SMILES
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1

References

General References
Not Available
PubChem Compound
657077
PubChem Substance
46506605
ChemSpider
571285
ZINC
ZINC000012080875
PDBe Ligand
PM2
PDB Entries
2bm2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000803 mg/mLALOGPS
logP4.12ALOGPS
logP3.99Chemaxon
logS-5.7ALOGPS
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59.22 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity122.37 m3·mol-1Chemaxon
Polarizability46.42 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9825
Caco-2 permeable-0.5518
P-glycoprotein substrateNon-substrate0.5972
P-glycoprotein inhibitor INon-inhibitor0.6822
P-glycoprotein inhibitor IINon-inhibitor0.8016
Renal organic cation transporterInhibitor0.6302
CYP450 2C9 substrateNon-substrate0.854
CYP450 2D6 substrateNon-substrate0.6035
CYP450 3A4 substrateNon-substrate0.6325
CYP450 1A2 substrateNon-inhibitor0.8351
CYP450 2C9 inhibitorNon-inhibitor0.7289
CYP450 2D6 inhibitorNon-inhibitor0.617
CYP450 2C19 inhibitorNon-inhibitor0.689
CYP450 3A4 inhibitorNon-inhibitor0.8546
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5689
Ames testNon AMES toxic0.7116
CarcinogenicityNon-carcinogens0.8916
BiodegradationNot ready biodegradable0.9739
Rat acute toxicity2.8284 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9212
hERG inhibition (predictor II)Inhibitor0.7314
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0035900000-e118736e8249fb90473e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0109000000-de496a91e306b508d29b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0409000000-d131d50a3d88609a6f20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0173900000-56c51eadf71a8f873b45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-2797000000-0216643d2403a15e9859
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-2896600000-d6de695ad42821fce170
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.444
predicted
DeepCCS 1.0 (2019)
[M+H]+194.80199
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.59407
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type. May play a role in innate immunity.
Gene Name
TPSB2
Uniprot ID
P20231
Uniprot Name
Tryptase beta-2
Molecular Weight
30514.93 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52