NAV

MDL72527

Identification

Generic Name
MDL72527
DrugBank Accession Number
DB04188
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.3006
Monoisotopic: 192.16264865
Chemical Formula
C12H20N2
Synonyms
Not Available
External IDs
  • MDL 72527
  • MDL-72527
  • MDL72527
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
USpermine oxidase
inhibitor
Humans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Secondary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
a small molecule (CPD-10696)
Affected organisms
Not Available

Chemical Identifiers

UNII
G28L05X0YB
CAS number
99207-33-7
InChI Key
IKSQCMLJDHRWOA-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
IUPAC Name
(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine
SMILES
C=C=CCNCCCCNCC=C=C

References

General References
Not Available
PubChem Compound
4026
PubChem Substance
46508039
ChemSpider
3886
BindingDB
50015358
ChEMBL
CHEMBL417844
ZINC
ZINC000003874176
PDBe Ligand
MD2
PDB Entries
1b5q / 5lgb

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.304 mg/mLALOGPS
logP1.67ALOGPS
logP1.96Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)9.81Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area24.06 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity63.82 m3·mol-1Chemaxon
Polarizability24.67 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.928
Blood Brain Barrier+0.8839
Caco-2 permeable+0.7651
P-glycoprotein substrateSubstrate0.5555
P-glycoprotein inhibitor INon-inhibitor0.7748
P-glycoprotein inhibitor IINon-inhibitor0.5458
Renal organic cation transporterNon-inhibitor0.5705
CYP450 2C9 substrateNon-substrate0.8773
CYP450 2D6 substrateNon-substrate0.5714
CYP450 3A4 substrateNon-substrate0.8098
CYP450 1A2 substrateNon-inhibitor0.6711
CYP450 2C9 inhibitorNon-inhibitor0.9027
CYP450 2D6 inhibitorNon-inhibitor0.942
CYP450 2C19 inhibitorNon-inhibitor0.8771
CYP450 3A4 inhibitorNon-inhibitor0.9536
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9046
Ames testNon AMES toxic0.8536
CarcinogenicityNon-carcinogens0.6265
BiodegradationNot ready biodegradable0.7825
Rat acute toxicity2.2823 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.8642
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-MSsplash10-0f89-9400000000-1e664afdb44e73c624c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-763beb4d0202b9013c2e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-0900000000-b0d548397e4fff2e310d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-1900000000-e44c36535f1a6484f6a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff0-9200000000-026d16eebbd93d9db22c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-13191685edb74da7e63c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-9000000000-5635044623ee8f48779e
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]-142.98976
predicted
DeepCCS 1.0 (2019)
[M+H]+145.80843
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.08266
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. Spermine oxidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Spermine:oxygen oxidoreductase (spermidine-forming) activity
Specific Function
Flavoenzyme which catalyzes the oxidation of spermine to spermidine. Can also use N(1)-acetylspermine and spermidine as substrates, with different affinity depending on the isoform (isozyme) and on...
Gene Name
SMOX
Uniprot ID
Q9NWM0
Uniprot Name
Spermine oxidase
Molecular Weight
61818.76 Da
References
  1. Liu F, Saul AB, Pichavaram P, Xu Z, Rudraraju M, Somanath PR, Smith SB, Caldwell RB, Narayanan SP: Pharmacological Inhibition of Spermine Oxidase Reduces Neurodegeneration and Improves Retinal Function in Diabetic Mice. J Clin Med. 2020 Jan 25;9(2). pii: jcm9020340. doi: 10.3390/jcm9020340. [Article]
  2. Pichavaram P, Palani CD, Patel C, Xu Z, Shosha E, Fouda AY, Caldwell RB, Narayanan SP: Targeting Polyamine Oxidase to Prevent Excitotoxicity-Induced Retinal Neurodegeneration. Front Neurosci. 2019 Jan 10;12:956. doi: 10.3389/fnins.2018.00956. eCollection 2018. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52