NAV

BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE

Identification

Generic Name
BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE
DrugBank Accession Number
DB08028
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 279.788
Monoisotopic: 279.05969586
Chemical Formula
C13H14ClN3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNeutrophil collagenaseNot 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Chlorobenzenes
Alternative Parents
Aryl chlorides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Chlorobenzene / Hydrocarbon derivative / Organic nitrogen compound / Organochloride / Organohalogen compound / Organoheterocyclic 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
ZVZPCRKQNRRBOQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
IUPAC Name
N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine
SMILES
ClC1=CC=C(C=C1)C1=NN\C(SC1)=N\CCC=C

References

General References
Not Available
PubChem Compound
4636204
PubChem Substance
99444499
ChemSpider
3826370
ZINC
ZINC000006761168
PDBe Ligand
JST
PDB Entries
1jh1

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 Solubility0.0163 mg/mLALOGPS
logP2.81ALOGPS
logP3.7Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.16Chemaxon
pKa (Strongest Basic)4.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area36.75 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity89.18 m3·mol-1Chemaxon
Polarizability30.16 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7907
Blood Brain Barrier+0.9669
Caco-2 permeable+0.5
P-glycoprotein substrateSubstrate0.5851
P-glycoprotein inhibitor IInhibitor0.6195
P-glycoprotein inhibitor IINon-inhibitor0.659
Renal organic cation transporterInhibitor0.7063
CYP450 2C9 substrateNon-substrate0.8578
CYP450 2D6 substrateNon-substrate0.7367
CYP450 3A4 substrateNon-substrate0.6102
CYP450 1A2 substrateInhibitor0.6848
CYP450 2C9 inhibitorInhibitor0.5563
CYP450 2D6 inhibitorNon-inhibitor0.7042
CYP450 2C19 inhibitorInhibitor0.6931
CYP450 3A4 inhibitorNon-inhibitor0.8876
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9192
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.8518
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7828 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.6469
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-MSsplash10-00ko-9550000000-794455ac14edb84d7f70
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-45d62f177f5d5e4f9d05
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0490000000-fdadd1d270478e4b251b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2090000000-0f58d4e78e3160c7aa68
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00o1-7960000000-02a1d572c1402b55899f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000m-3940000000-a9aab4068f483512966c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-e63c9a4774f40792c976
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]-156.88887
predicted
DeepCCS 1.0 (2019)
[M+H]+159.24687
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.7404
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Neutrophil collagenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can degrade fibrillar type I, II, and III collagens.
Gene Name
MMP8
Uniprot ID
P22894
Uniprot Name
Neutrophil collagenase
Molecular Weight
53411.72 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 21:27 / Updated at June 12, 2020 16:52