NAV

N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide

Identification

Generic Name
N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide
DrugBank Accession Number
DB07499
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 324.425
Monoisotopic: 324.082700544
Chemical Formula
C12H16N6OS2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableMoMLV
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 thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
Thiazolecarboxamides
Alternative Parents
2-heteroaryl carboxamides / 2,4-disubstituted thiazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
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Substituents
2,4-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboximidamide / Carboxylic acid derivative / Guanidine / Heteroaromatic compound / Hydrocarbon derivative
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VSIFMASDYAMOAN-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
IUPAC Name
N-{4-[(diaminomethylidene)amino]butyl}-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide
SMILES
NC(N)=NCCCCNC(=O)C1=CSC(=N1)C1=CSC=N1

References

General References
Not Available
PubChem Compound
24856354
PubChem Substance
99443970
ChemSpider
22376689
ZINC
ZINC000053683062
PDBe Ligand
BTZ
PDB Entries
2r2u

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 Solubility0.257 mg/mLALOGPS
logP1.79ALOGPS
logP0.55Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.62Chemaxon
pKa (Strongest Basic)11.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area119.28 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity92.69 m3·mol-1Chemaxon
Polarizability34.42 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9702
Blood Brain Barrier+0.8731
Caco-2 permeable-0.6505
P-glycoprotein substrateSubstrate0.6619
P-glycoprotein inhibitor INon-inhibitor0.9342
P-glycoprotein inhibitor IINon-inhibitor0.9243
Renal organic cation transporterNon-inhibitor0.5617
CYP450 2C9 substrateNon-substrate0.8348
CYP450 2D6 substrateNon-substrate0.748
CYP450 3A4 substrateNon-substrate0.742
CYP450 1A2 substrateInhibitor0.5552
CYP450 2C9 inhibitorNon-inhibitor0.814
CYP450 2D6 inhibitorNon-inhibitor0.6556
CYP450 2C19 inhibitorNon-inhibitor0.7118
CYP450 3A4 inhibitorNon-inhibitor0.647
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5137
Ames testNon AMES toxic0.6089
CarcinogenicityNon-carcinogens0.9459
BiodegradationNot ready biodegradable0.9765
Rat acute toxicity2.4541 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9876
hERG inhibition (predictor II)Non-inhibitor0.7773
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-MSsplash10-00dm-9730000000-89eb43de70e05bb8d1dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0039000000-fb35f0ab9a5c80b132e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-0b0909733544affcf234
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l2-0790000000-95d70cfdfc8446b4c641
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4390000000-fd6db424a023a9f43c9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mp-2930000000-80f9a8ede8d163c5ce12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-005l-4920000000-86bf092b798943bd9baa
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]-170.43784
predicted
DeepCCS 1.0 (2019)
[M+H]+172.79584
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.88899
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
MoMLV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein plays a role in budding and is processed by the viral protease during virion maturation outside the cell. During budding, it recruits, in a PPXY-dependent or independent manner,...
Gene Name
gag-pol
Uniprot ID
P03355
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
194839.015 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 21:22 / Updated at June 12, 2020 16:52