NAV

S-Isopropyl-Isothiourea

Identification

Generic Name
S-Isopropyl-Isothiourea
DrugBank Accession Number
DB04018
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 118.201
Monoisotopic: 118.05646902
Chemical Formula
C4H10N2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / Isothiourea / Organic nitrogen compound / Organonitrogen compound / Organopnictogen 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
XSSNABKEYXKKMK-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
IUPAC Name
(propan-2-ylsulfanyl)methanimidamide
SMILES
CC(C)SC(N)=N

References

General References
Not Available
PubChem Compound
445319
PubChem Substance
46505190
ChemSpider
392993
BindingDB
50271827
ChEMBL
CHEMBL483091
ZINC
ZINC000003806248
PDBe Ligand
IPU
PDB Entries
1ed4

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 Solubility3.18 mg/mLALOGPS
logP0.62ALOGPS
logP0.98Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.56Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.87 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.25 m3·mol-1Chemaxon
Polarizability12.85 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8295
Blood Brain Barrier+0.7717
Caco-2 permeable-0.7293
P-glycoprotein substrateNon-substrate0.7734
P-glycoprotein inhibitor INon-inhibitor0.9449
P-glycoprotein inhibitor IINon-inhibitor0.9704
Renal organic cation transporterNon-inhibitor0.8729
CYP450 2C9 substrateNon-substrate0.7795
CYP450 2D6 substrateNon-substrate0.7508
CYP450 3A4 substrateNon-substrate0.783
CYP450 1A2 substrateNon-inhibitor0.9046
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.9039
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9045
Ames testNon AMES toxic0.8961
CarcinogenicityNon-carcinogens0.6876
BiodegradationNot ready biodegradable0.8817
Rat acute toxicity2.6358 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9921
hERG inhibition (predictor II)Non-inhibitor0.9559
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-MSsplash10-0006-9100000000-3e25c3f888fcc11508d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-9400000000-59951034f7b6493efcc2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-7ebabc0dd64ce968cae1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9000000000-14d06b18aba0635eccc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-aabaae492f52958c2732
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-ace23987d631fa07e10a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-32fdb93a5faf79edfead
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]-119.4850612
predicted
DarkChem Lite v0.1.0
[M-H]-133.01988
predicted
DeepCCS 1.0 (2019)
[M+H]+120.3833612
predicted
DarkChem Lite v0.1.0
[M+H]+135.16687
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.7764612
predicted
DarkChem Lite v0.1.0
[M+Na]+143.86638
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