NAV

2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE

Identification

Generic Name
2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
DrugBank Accession Number
DB07575
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 270.3694
Monoisotopic: 270.173213336
Chemical Formula
C17H22N2O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylbutylamines
Direct Parent
Phenylbutylamines
Alternative Parents
Amphetamines and derivatives / Aralkylamines / Secondary alcohols / 1,2-aminoalcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GZBLEJZADHZBBZ-HOTGVXAUSA-N
InChI
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1
IUPAC Name
(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol
SMILES
[H][C@](N)(CC1=CC=CC=C1)C(O)[C@@]([H])(N)CC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
452307
PubChem Substance
99444046
ChemSpider
398403
BindingDB
50041044
ChEMBL
CHEMBL9417
PDBe Ligand
COR

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 Solubility0.232 mg/mLALOGPS
logP1.29ALOGPS
logP2.09Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area72.27 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity81.91 m3·mol-1Chemaxon
Polarizability31.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.93
Blood Brain Barrier+0.5999
Caco-2 permeable+0.5381
P-glycoprotein substrateNon-substrate0.5854
P-glycoprotein inhibitor INon-inhibitor0.9206
P-glycoprotein inhibitor IINon-inhibitor0.8852
Renal organic cation transporterNon-inhibitor0.7839
CYP450 2C9 substrateNon-substrate0.7877
CYP450 2D6 substrateNon-substrate0.7742
CYP450 3A4 substrateNon-substrate0.7725
CYP450 1A2 substrateNon-inhibitor0.618
CYP450 2C9 inhibitorNon-inhibitor0.882
CYP450 2D6 inhibitorNon-inhibitor0.5779
CYP450 2C19 inhibitorNon-inhibitor0.8329
CYP450 3A4 inhibitorNon-inhibitor0.8188
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5591
Ames testNon AMES toxic0.6678
CarcinogenicityNon-carcinogens0.784
BiodegradationNot ready biodegradable0.9203
Rat acute toxicity2.0817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9576
hERG inhibition (predictor II)Non-inhibitor0.7729
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-MSsplash10-00di-2900000000-d6ea6a1f761c498ac482
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0490000000-7d4932bef5be2c8fdcf6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3490000000-fe0cc943c44623ab7fb8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8940000000-d055fdf0a7152027b21a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0390000000-aada8dc7064b64dd6aed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-5900000000-edb1f5a0527c131396f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9600000000-a237f779ff69b29b738b
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]-175.192503
predicted
DarkChem Lite v0.1.0
[M-H]-164.40646
predicted
DeepCCS 1.0 (2019)
[M+H]+175.257903
predicted
DarkChem Lite v0.1.0
[M+H]+166.77196
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.950403
predicted
DarkChem Lite v0.1.0
[M+Na]+173.2005
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12497
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161787.87 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 15, 2010 21:23 / Updated at June 12, 2020 16:52