NAV

N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

Identification

Generic Name
N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane
DrugBank Accession Number
DB02979
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 374.651
Monoisotopic: 374.253788616
Chemical Formula
C18H38N4S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, endothelialNot 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 isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Isothioureas
Sub Class
Not Available
Direct Parent
Isothioureas
Alternative Parents
Sulfenyl compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Isothiourea / Organic 1,3-dipolar compound / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IOKDMHHZKWLWKO-UHFFFAOYSA-N
InChI
InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
IUPAC Name
(E)-N'-{14-[(E)-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide
SMILES
CS\C(N)=N\CCCCCCCCCCCCCC\N=C(/N)SC

References

General References
Not Available
PubChem Compound
11740154
PubChem Substance
46505712
ChemSpider
9914861
ZINC
ZINC000012502908
PDBe Ligand
NTU
PDB Entries
1i83

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 Solubility0.000307 mg/mLALOGPS
logP4.85ALOGPS
logP6.13Chemaxon
logS-6.1ALOGPS
pKa (Strongest Basic)9.88Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.76 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity112.47 m3·mol-1Chemaxon
Polarizability47.86 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5197
Blood Brain Barrier+0.8832
Caco-2 permeable-0.5648
P-glycoprotein substrateNon-substrate0.5536
P-glycoprotein inhibitor INon-inhibitor0.9367
P-glycoprotein inhibitor IINon-inhibitor0.8116
Renal organic cation transporterInhibitor0.5458
CYP450 2C9 substrateNon-substrate0.8554
CYP450 2D6 substrateNon-substrate0.6466
CYP450 3A4 substrateNon-substrate0.7375
CYP450 1A2 substrateNon-inhibitor0.6335
CYP450 2C9 inhibitorNon-inhibitor0.926
CYP450 2D6 inhibitorNon-inhibitor0.8414
CYP450 2C19 inhibitorNon-inhibitor0.837
CYP450 3A4 inhibitorNon-inhibitor0.9459
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8992
Ames testNon AMES toxic0.7568
CarcinogenicityNon-carcinogens0.8657
BiodegradationNot ready biodegradable0.9466
Rat acute toxicity2.9177 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8703
hERG inhibition (predictor II)Non-inhibitor0.831
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-MSsplash10-0fdt-2960000000-ef6ed36c3e9983b4293e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0109000000-43a18565982d351a5492
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-0b61dc7a3040ff75bc19
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9001000000-282218ac5afacae13a77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ug3-5179000000-43c85f40eb3b70b0138a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-6091000000-040ef3a211f6fc0d5f47
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008c-9010000000-1457499445759f19b712
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]-195.03526
predicted
DeepCCS 1.0 (2019)
[M+H]+197.39326
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.4864
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nitric oxide synthase, endothelial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
Gene Name
NOS3
Uniprot ID
P29474
Uniprot Name
Nitric oxide synthase, endothelial
Molecular Weight
133287.62 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