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

Identification

Name
(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Accession Number
DB07003
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 182.243
Monoisotopic: 182.051383642
Chemical Formula
C8H10N2OS
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][[email protected]]1(C)CN=C(N)C2=C(O1)C=CS2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, inducibleNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24894153
PubChem Substance
99443474
ChemSpider
24605319
BindingDB
36401
ChEMBL
CHEMBL1221702
HET
329
PDB Entries
3ebd

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Imidolactam / Thiophene / Heteroaromatic compound / Amidine / Carboxylic acid amidine / Carboximidamide / Propargyl-type 1,3-dipolar organic compound / Organic 1,3-dipolar compound / Oxacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:44