(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Identification

Generic Name
(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
DrugBank Accession Number
DB07003
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 182.243
Monoisotopic: 182.051383642
Chemical Formula
C8H10N2OS
Synonyms
Not Available

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
UNitric oxide synthase, inducibleNot 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
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 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
TUOXPJFCQDMQOX-YFKPBYRVSA-N
InChI
InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
IUPAC Name
(2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
SMILES
[H][C@]1(C)CN=C(N)C2=C(O1)C=CS2

References

General References
Not Available
PubChem Compound
24894153
PubChem Substance
99443474
ChemSpider
24605319
BindingDB
36401
ChEMBL
CHEMBL1221702
ZINC
ZINC000000026310
PDBe Ligand
329
PDB Entries
3ebd

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 Solubility0.465 mg/mLALOGPS
logP1.2ALOGPS
logP1.12Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)6.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.61 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity48.02 m3·mol-1Chemaxon
Polarizability18.69 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9869
Caco-2 permeable-0.5439
P-glycoprotein substrateNon-substrate0.559
P-glycoprotein inhibitor INon-inhibitor0.8957
P-glycoprotein inhibitor IINon-inhibitor0.9144
Renal organic cation transporterNon-inhibitor0.7932
CYP450 2C9 substrateNon-substrate0.76
CYP450 2D6 substrateNon-substrate0.7362
CYP450 3A4 substrateNon-substrate0.6351
CYP450 1A2 substrateInhibitor0.6481
CYP450 2C9 inhibitorNon-inhibitor0.8176
CYP450 2D6 inhibitorNon-inhibitor0.6928
CYP450 2C19 inhibitorNon-inhibitor0.6596
CYP450 3A4 inhibitorNon-inhibitor0.9511
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7828
Ames testAMES toxic0.5517
CarcinogenicityNon-carcinogens0.8714
BiodegradationNot ready biodegradable0.8962
Rat acute toxicity2.6584 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9799
hERG inhibition (predictor II)Non-inhibitor0.9002
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-MSsplash10-00lr-3900000000-2938a6f5d5895220f20f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-0ca66f5f4affb78b4108
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-5900000000-f8a9e9d348027d008be0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0560-2900000000-8c13f72d9c3f55090770
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-4900000000-4825e6af74a95b2c1639
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-9aed810aa7c412c1db8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9800000000-0e202698b24e98002901
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]-140.04732
predicted
DeepCCS 1.0 (2019)
[M+H]+142.43556
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.99141
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
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity ...
Gene Name
NOS2
Uniprot ID
P35228
Uniprot Name
Nitric oxide synthase, inducible
Molecular Weight
131116.3 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