NAV

Reactive Red 6 hapten

Identification

Generic Name
Reactive Red 6 hapten
DrugBank Accession Number
DB03853
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1116.01
Monoisotopic: 1114.943837669
Chemical Formula
C35H25N9O22S6
Synonyms
  • azo-dye hapten
  • RR6 azo-dye hapten
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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
Not Available
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 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
2-naphthalene sulfonates
Alternative Parents
1-naphthalene sulfonates / 1-naphthalene sulfonic acids and derivatives / 2-naphthalene sulfonic acids and derivatives / Naphthols and derivatives / Benzenesulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Benzenesulfonyl compounds / 1-hydroxy-2-unsubstituted benzenoids / Aminotriazines / 1-hydroxy-4-unsubstituted benzenoids
show 12 more
Substituents
1,3,5-triazine / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-naphthol / 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Amine
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
bis(azo) compound, azobenzenes, diamino-1,3,5-triazine, naphthalenesulfonic acid (CHEBI:45558)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PJONDRDKCIFXDA-CHQNLTHESA-N
InChI
InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
IUPAC Name
5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-2-{[4-({5-hydroxy-6-[(E)-2-(2-hydroxy-5-sulfophenyl)diazen-1-yl]-1,7-disulfonaphthalen-2-yl}amino)-1,3,5-triazin-2-yl]amino}naphthalene-1,7-disulfonic acid
SMILES
OC1=C(C=C(C=C1)S(O)(=O)=O)\N=N\C1=C(C=C2C(C=CC(NC3=NC(NC4=C(C5=CC(=C(\N=N\C6=C(O)C=CC(=C6)S(O)(=O)=O)C(O)=C5C=C4)S(O)(=O)=O)S(O)(=O)=O)=NC=N3)=C2S(O)(=O)=O)=C1O)S(O)(=O)=O

References

General References
  1. Spinelli S, Frenken LG, Hermans P, Verrips T, Brown K, Tegoni M, Cambillau C: Camelid heavy-chain variable domains provide efficient combining sites to haptens. Biochemistry. 2000 Feb 15;39(6):1217-22. [Article]
PubChem Compound
6400893
PubChem Substance
46504908
ChemSpider
22252498
ChEBI
45558
PDBe Ligand
RR6
PDB Entries
1qd0

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 Solubility0.148 mg/mLALOGPS
logP-0.49ALOGPS
logP4.76Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-3.7Chemaxon
pKa (Strongest Basic)-6.5Chemaxon
Physiological Charge-7Chemaxon
Hydrogen Acceptor Count31Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area519.31 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity252.58 m3·mol-1Chemaxon
Polarizability99.5 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8481
Blood Brain Barrier-0.7874
Caco-2 permeable-0.5526
P-glycoprotein substrateNon-substrate0.8067
P-glycoprotein inhibitor INon-inhibitor0.8151
P-glycoprotein inhibitor IINon-inhibitor0.7444
Renal organic cation transporterNon-inhibitor0.8627
CYP450 2C9 substrateNon-substrate0.7195
CYP450 2D6 substrateNon-substrate0.8304
CYP450 3A4 substrateNon-substrate0.6459
CYP450 1A2 substrateInhibitor0.6186
CYP450 2C9 inhibitorNon-inhibitor0.9195
CYP450 2D6 inhibitorNon-inhibitor0.9099
CYP450 2C19 inhibitorNon-inhibitor0.9073
CYP450 3A4 inhibitorNon-inhibitor0.9415
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9217
Ames testNon AMES toxic0.6542
CarcinogenicityCarcinogens 0.7777
BiodegradationNot ready biodegradable0.9523
Rat acute toxicity1.8921 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7642
hERG inhibition (predictor II)Non-inhibitor0.6646
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/MSsplash10-014i-2940000000-0dcc7014fc17fd85108f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-c7e25512477d88f34415
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxs-8400000029-afab10d0d9d6c465cd53
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-7900000001-fd2881b882312243083c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-9710010035-bdc23fdd20e6cf984e11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-5100020009-6d0f72b8237773e1dd85
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-295.01117
predicted
DeepCCS 1.0 (2019)
[M+H]+296.71536
predicted
DeepCCS 1.0 (2019)
[M+Na]+302.87222
predicted
DeepCCS 1.0 (2019)

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