NAV

(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

Identification

Generic Name
(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
DrugBank Accession Number
DB07001
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 210.296
Monoisotopic: 210.08268377
Chemical Formula
C10H14N2OS
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 alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Alkyl aryl ethers
Alternative Parents
Imidolactams / Thiophenes / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amidine / Aromatic heteropolycyclic compound / Azacycle / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic 1,3-dipolar compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JIIBOYBTIWHZFJ-ZETCQYMHSA-N
InChI
InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
IUPAC Name
(3S)-3-propyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
SMILES
CCC[C@H]1COC2=C(SC=C2)C(N)=N1

References

General References
Not Available
PubChem Compound
24941263
PubChem Substance
99443472
ChemSpider
25057628
BindingDB
50392587
ChEMBL
CHEMBL1230023
ZINC
ZINC000039187988
PDBe Ligand
327
PDB Entries
3eah

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 Solubility0.119 mg/mLALOGPS
logP2.06ALOGPS
logP2.08Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)6.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity57.14 m3·mol-1Chemaxon
Polarizability22.81 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9897
Blood Brain Barrier+0.9664
Caco-2 permeable-0.6177
P-glycoprotein substrateSubstrate0.7458
P-glycoprotein inhibitor INon-inhibitor0.8945
P-glycoprotein inhibitor IINon-inhibitor0.5937
Renal organic cation transporterNon-inhibitor0.7002
CYP450 2C9 substrateNon-substrate0.6207
CYP450 2D6 substrateNon-substrate0.7261
CYP450 3A4 substrateNon-substrate0.6057
CYP450 1A2 substrateInhibitor0.5632
CYP450 2C9 inhibitorNon-inhibitor0.6821
CYP450 2D6 inhibitorNon-inhibitor0.5763
CYP450 2C19 inhibitorNon-inhibitor0.5214
CYP450 3A4 inhibitorNon-inhibitor0.7053
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5417
Ames testNon AMES toxic0.6232
CarcinogenicityNon-carcinogens0.8988
BiodegradationNot ready biodegradable0.9062
Rat acute toxicity2.5834 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9565
hERG inhibition (predictor II)Non-inhibitor0.7126
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-MSsplash10-004i-9610000000-d8f2f3830e61399fccf3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-09102fab400974dc9c23
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3190000000-dfe56c757a6d66410916
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-f4fbddf69700e2caee9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5d-9520000000-10e417e6ce3e4b0ce97c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9700000000-b83e23a946844d288475
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8900000000-2a7a96767706651f183a
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]-143.9057
predicted
DeepCCS 1.0 (2019)
[M+H]+146.23909
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.51457
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. 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 21:18 / Updated at June 12, 2020 16:52