NAV

Biotinyl P-Nitroaniline

Identification

Generic Name
Biotinyl P-Nitroaniline
DrugBank Accession Number
DB03549
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 364.419
Monoisotopic: 364.120525838
Chemical Formula
C16H20N4O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UStreptavidinNot AvailableStreptomyces avidinii
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 biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Biotin and derivatives
Sub Class
Not Available
Direct Parent
Biotin and derivatives
Alternative Parents
Anilides / Nitrobenzenes / Thienoimidazolidines / Nitroaromatic compounds / N-arylamides / Imidazolidinones / Fatty amides / Thiophenes / Thiolanes / Ureas
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Substituents
Allyl-type 1,3-dipolar organic compound / Anilide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Biotin_derivative / C-nitro compound / Carbonic acid derivative / Carbonyl group / Carboxamide group
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PORZMUYPQKOFQY-YDHLFZDLSA-N
InChI
InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
IUPAC Name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide
SMILES
[H][C@@]1(CCCCC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)SC[C@]2([H])NC(=O)N[C@]12[H]

References

General References
Not Available
PubChem Compound
446236
PubChem Substance
46507546
ChemSpider
393645
ZINC
ZINC000006535889
PDBe Ligand
BNI
PDB Entries
1i9h / 1ij8 / 1rxh / 1rxj / 1rxk / 2fhl / 2fhn / 2of8 / 2ofb

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 Solubility0.0286 mg/mLALOGPS
logP1.7ALOGPS
logP1.69Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.87Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.37 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity94.65 m3·mol-1Chemaxon
Polarizability37.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8384
Blood Brain Barrier+0.94
Caco-2 permeable-0.6308
P-glycoprotein substrateSubstrate0.6814
P-glycoprotein inhibitor INon-inhibitor0.8904
P-glycoprotein inhibitor IINon-inhibitor0.9927
Renal organic cation transporterNon-inhibitor0.8793
CYP450 2C9 substrateNon-substrate0.7328
CYP450 2D6 substrateNon-substrate0.8137
CYP450 3A4 substrateNon-substrate0.5181
CYP450 1A2 substrateNon-inhibitor0.6201
CYP450 2C9 inhibitorNon-inhibitor0.7052
CYP450 2D6 inhibitorNon-inhibitor0.8652
CYP450 2C19 inhibitorNon-inhibitor0.6527
CYP450 3A4 inhibitorNon-inhibitor0.5873
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8096
Ames testAMES toxic0.6497
CarcinogenicityNon-carcinogens0.8915
BiodegradationNot ready biodegradable0.9132
Rat acute toxicity2.5538 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7126
hERG inhibition (predictor II)Non-inhibitor0.8261
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.1241
predicted
DeepCCS 1.0 (2019)
[M+H]+177.62831
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.06566
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Streptavidin
Kind
Protein
Organism
Streptomyces avidinii
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
Gene Name
Not Available
Uniprot ID
P22629
Uniprot Name
Streptavidin
Molecular Weight
18833.61 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52