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2-Iminobiotin

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Data Packages
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Identification

Generic Name
2-Iminobiotin
DrugBank Accession Number
DB03353
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 243.326
Monoisotopic: 243.104147493
Chemical Formula
C10H17N3O2S
Synonyms
  • Guanidinobiotin
  • Hexahydro-2-imino-1h-thieno(3,4-d)imidazole-4-pentanoic acid
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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
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
Thienoimidazolidines / Medium-chain fatty acids / Thia fatty acids / Heterocyclic fatty acids / Thiophenes / Thiolanes / Imidazolidines / Guanidines / Azacyclic compounds / Carboximidamides
show 8 more
Substituents
Aliphatic heteropolycyclic compound / Azacycle / Biotin_derivative / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Fatty acid / Fatty acyl
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HXH71NRQ5C
CAS number
13395-35-2
InChI Key
WWVANQJRLPIHNS-ZKWXMUAHSA-N
InChI
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1
IUPAC Name
5-[(3aS,4S,6aR)-2-amino-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILES
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])N=C(N)N2

References

General References
Not Available
PubChem Compound
128878
PubChem Substance
46508615
ChemSpider
114205
ChEMBL
CHEMBL1233598
ZINC
ZINC000012503488
PDBe Ligand
IMI
PDB Entries
1nc9 / 2izl / 2rtl / 2rtm / 2rtn / 2rto / 2rtp / 2rtq / 2rtr / 4zea

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2TerminatedTreatmentPerinatal Asphyxia1somestatusstop reasonjust information to hide
1, 2TerminatedTreatmentAnoxic Brain Damage / Cardiac Arrest1somestatusstop reasonjust information to hide

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
logP-1.1Chemaxon
pKa (Strongest Acidic)4.06Chemaxon
pKa (Strongest Basic)10.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.71 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity62.23 m3·mol-1Chemaxon
Polarizability25.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7755
Blood Brain Barrier+0.8946
Caco-2 permeable-0.6648
P-glycoprotein substrateSubstrate0.6431
P-glycoprotein inhibitor INon-inhibitor0.9531
P-glycoprotein inhibitor IINon-inhibitor0.9582
Renal organic cation transporterNon-inhibitor0.7014
CYP450 2C9 substrateNon-substrate0.7939
CYP450 2D6 substrateNon-substrate0.7454
CYP450 3A4 substrateNon-substrate0.7127
CYP450 1A2 substrateNon-inhibitor0.845
CYP450 2C9 inhibitorNon-inhibitor0.8969
CYP450 2D6 inhibitorNon-inhibitor0.8518
CYP450 2C19 inhibitorNon-inhibitor0.8815
CYP450 3A4 inhibitorNon-inhibitor0.8636
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9811
Ames testNon AMES toxic0.7753
CarcinogenicityNon-carcinogens0.9549
BiodegradationNot ready biodegradable0.8748
Rat acute toxicity2.3638 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9334
hERG inhibition (predictor II)Non-inhibitor0.9317
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-MSsplash10-000w-9600000000-74638fa8dda9f01a2216
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-1deb36ddfa5932e61f33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0290000000-18bd9e5c1049b9e6020a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0290000000-1a56384ba67cea828cac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1890000000-dab92fad11176a27c0bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-1910000000-108c299e16460445beaf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7o-3920000000-98992b5b77e24b59f3ca
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]-155.9841843
predicted
DarkChem Lite v0.1.0
[M-H]-155.50383
predicted
DeepCCS 1.0 (2019)
[M+H]+157.0054843
predicted
DarkChem Lite v0.1.0
[M+H]+157.86183
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.7939843
predicted
DarkChem Lite v0.1.0
[M+Na]+164.60945
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Streptavidin
Kind
Protein
Organism
Streptomyces avidinii
Pharmacological action
Unknown
General 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).
Specific Function
biotin binding
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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52