NAV

1-(2,2'-bithiophen-5-yl)methanamine

Identification

Generic Name
1-(2,2'-bithiophen-5-yl)methanamine
DrugBank Accession Number
DB07094
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 195.304
Monoisotopic: 195.017640673
Chemical Formula
C9H9NS2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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 bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Bi- and oligothiophenes
Sub Class
Not Available
Direct Parent
Bi- and oligothiophenes
Alternative Parents
Aralkylamines / 2,5-disubstituted thiophenes / Heteroaromatic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
2,5-disubstituted thiophene / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Bithiophene / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FHYTVXBZSXZMGD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
IUPAC Name
1-{[2,2'-bithiophen]-5-yl}methanamine
SMILES
NCC1=CC=C(S1)C1=CC=CS1

References

General References
Not Available
PubChem Compound
2776424
PubChem Substance
99443565
ChemSpider
2056742
BindingDB
50294164
ChEMBL
CHEMBL538940
ZINC
ZINC000000158800
PDBe Ligand
492

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 Solubility0.137 mg/mLALOGPS
logP2.74ALOGPS
logP2.43Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity53.23 m3·mol-1Chemaxon
Polarizability20.94 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9675
Caco-2 permeable+0.5635
P-glycoprotein substrateNon-substrate0.8121
P-glycoprotein inhibitor INon-inhibitor0.9694
P-glycoprotein inhibitor IINon-inhibitor0.8369
Renal organic cation transporterNon-inhibitor0.7652
CYP450 2C9 substrateNon-substrate0.8323
CYP450 2D6 substrateNon-substrate0.7984
CYP450 3A4 substrateNon-substrate0.8233
CYP450 1A2 substrateInhibitor0.6938
CYP450 2C9 inhibitorNon-inhibitor0.7066
CYP450 2D6 inhibitorNon-inhibitor0.5716
CYP450 2C19 inhibitorInhibitor0.5429
CYP450 3A4 inhibitorNon-inhibitor0.9105
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.773
Ames testNon AMES toxic0.5349
CarcinogenicityNon-carcinogens0.729
BiodegradationNot ready biodegradable0.7413
Rat acute toxicity2.5156 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9779
hERG inhibition (predictor II)Non-inhibitor0.8985
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-585c6abbac3b0d95a997
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-e2a55fc3b33d8ae48521
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-48a74b867b0666fb887f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-2900000000-6557be9b3b41ca93425b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-77eafbb115c647cc04ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-6900000000-2e46f6375d6e25c27336
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]-139.7980407
predicted
DarkChem Lite v0.1.0
[M-H]-137.9551
predicted
DeepCCS 1.0 (2019)
[M+H]+140.9878407
predicted
DarkChem Lite v0.1.0
[M+H]+140.35066
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.3388407
predicted
DarkChem Lite v0.1.0
[M+Na]+148.27856
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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