NAV

3-amino-5-phenylpentane

Identification

Generic Name
3-amino-5-phenylpentane
DrugBank Accession Number
DB02869
Background

3-amino-5-phenylpentane is a solid. This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by a propan-1-amine. 3-amino-5-phenylpentane targets the proteins cathepsin K and cathepsin L2.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 301.403
Monoisotopic: 301.113649547
Chemical Formula
C17H19NO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin KNot AvailableHumans
UCathepsin L2Not 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZPXIQFOUPUVVPU-INIZCTEOSA-N
InChI
InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
IUPAC Name
(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-amine
SMILES
[H][C@](N)(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
10086234
PubChem Substance
46507600
ChemSpider
64873360
PDBe Ligand
NFP

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 Solubility0.00252 mg/mLALOGPS
logP2.26ALOGPS
logP3.06Chemaxon
logS-5.1ALOGPS
pKa (Strongest Basic)8.89Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.16 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity86.34 m3·mol-1Chemaxon
Polarizability33.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9848
Blood Brain Barrier+0.9759
Caco-2 permeable-0.5588
P-glycoprotein substrateNon-substrate0.7958
P-glycoprotein inhibitor INon-inhibitor0.8286
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.6472
CYP450 2C9 substrateNon-substrate0.7642
CYP450 2D6 substrateNon-substrate0.6955
CYP450 3A4 substrateNon-substrate0.6183
CYP450 1A2 substrateNon-inhibitor0.5303
CYP450 2C9 inhibitorNon-inhibitor0.573
CYP450 2D6 inhibitorNon-inhibitor0.8025
CYP450 2C19 inhibitorNon-inhibitor0.6226
CYP450 3A4 inhibitorInhibitor0.5672
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.769
CarcinogenicityNon-carcinogens0.7659
BiodegradationNot ready biodegradable0.8253
Rat acute toxicity2.2708 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.898
hERG inhibition (predictor II)Non-inhibitor0.7025
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-5910000000-ff759b8f7edad515c4f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1922000000-fd691dcc704f1d98eda3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0209000000-fdac24bbb7fcbcaf14cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2903000000-100551e9e34f986b03a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0693-2900000000-75b1f79a1d28f8c30027
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-d2c00d15f86edef4d75a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-8107eddfa9c4a25233db
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]-166.07884
predicted
DeepCCS 1.0 (2019)
[M+H]+168.43684
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.3506
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cathepsin K
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an i...
Gene Name
CTSK
Uniprot ID
P43235
Uniprot Name
Cathepsin K
Molecular Weight
36965.82 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]
Details2. Cathepsin L2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptide binding
Specific Function
Cysteine protease. May have an important role in corneal physiology.
Gene Name
CTSV
Uniprot ID
O60911
Uniprot Name
Cathepsin L2
Molecular Weight
37329.215 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52