NAV

Reactive Red 1 Dye

Identification

Generic Name
Reactive Red 1 Dye
DrugBank Accession Number
DB03474
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 612.573
Monoisotopic: 612.015150842
Chemical Formula
C19H16N8O10S3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
2-naphthalene sulfonic acids and derivatives / Naphthols and derivatives / Benzenesulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Benzenesulfonyl compounds / 1-hydroxy-4-unsubstituted benzenoids / Aminotriazines / 1,3,5-triazines / Sulfonyls / Organosulfonic acids
show 10 more
Substituents
1,3,5-triazine / 1-hydroxy-4-unsubstituted benzenoid / 1-naphthol / 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Amine / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteropolycyclic compound
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
monoazo compound, aminonaphthalenesulfonic acid, triamino-1,3,5-triazine (CHEBI:45457)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LOCFSBZWHQIILX-CYYJNZCTSA-N
InChI
InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
IUPAC Name
5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(1E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
SMILES
NC1=NC(NC2=CC(=CC3=C2C(O)=C(\N=N\C2=CC=CC=C2S(O)(=O)=O)C(=C3)S(O)(=O)=O)S(O)(=O)=O)=NC(N)=N1

References

General References
Not Available
PubChem Compound
5326578
PubChem Substance
46504904
ChemSpider
20131149
ChEBI
45457
ZINC
ZINC000014880776
PDBe Ligand
RR1
PDB Entries
1i3u

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 Solubility0.131 mg/mLALOGPS
logP-1.3ALOGPS
logP-5.3Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-3.3Chemaxon
pKa (Strongest Basic)8.1Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area310.8 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity144.86 m3·mol-1Chemaxon
Polarizability56.18 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8672
Blood Brain Barrier-0.786
Caco-2 permeable-0.5593
P-glycoprotein substrateNon-substrate0.8089
P-glycoprotein inhibitor INon-inhibitor0.8848
P-glycoprotein inhibitor IINon-inhibitor0.8698
Renal organic cation transporterNon-inhibitor0.8693
CYP450 2C9 substrateNon-substrate0.7784
CYP450 2D6 substrateNon-substrate0.8297
CYP450 3A4 substrateNon-substrate0.6581
CYP450 1A2 substrateInhibitor0.6364
CYP450 2C9 inhibitorNon-inhibitor0.9392
CYP450 2D6 inhibitorNon-inhibitor0.9151
CYP450 2C19 inhibitorNon-inhibitor0.9288
CYP450 3A4 inhibitorNon-inhibitor0.9425
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9583
Ames testNon AMES toxic0.5052
CarcinogenicityCarcinogens 0.747
BiodegradationNot ready biodegradable0.962
Rat acute toxicity1.8974 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8484
hERG inhibition (predictor II)Non-inhibitor0.7005
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/MSsplash10-03di-0000019000-4479e82aade5652d5cc2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000009000-fea312ce1244bd4113f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0000095000-11a4e73d2436329e8504
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-3000079000-cf588d83e821777a802e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000290000-77612996b890e39fca74
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001v-7011930000-2c15e35583b8b2d79e4b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.1537
predicted
DeepCCS 1.0 (2019)
[M+H]+221.99715
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.60298
predicted
DeepCCS 1.0 (2019)

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