Reactive Red 1 Dye
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Reactive Red 1 Dye
- DrugBank Accession Number
- DB03474
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 612.573
Monoisotopic: 612.015150842 - Chemical Formula
- C19H16N8O10S3
- Synonyms
- Not Available
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
- External Links
- PDB Entries
- 1i3u
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.131 mg/mL ALOGPS logP -1.3 ALOGPS logP -5.3 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) -3.3 Chemaxon pKa (Strongest Basic) 8.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 310.8 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 144.86 m3·mol-1 Chemaxon Polarizability 56.18 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8672 Blood Brain Barrier - 0.786 Caco-2 permeable - 0.5593 P-glycoprotein substrate Non-substrate 0.8089 P-glycoprotein inhibitor I Non-inhibitor 0.8848 P-glycoprotein inhibitor II Non-inhibitor 0.8698 Renal organic cation transporter Non-inhibitor 0.8693 CYP450 2C9 substrate Non-substrate 0.7784 CYP450 2D6 substrate Non-substrate 0.8297 CYP450 3A4 substrate Non-substrate 0.6581 CYP450 1A2 substrate Inhibitor 0.6364 CYP450 2C9 inhibitor Non-inhibitor 0.9392 CYP450 2D6 inhibitor Non-inhibitor 0.9151 CYP450 2C19 inhibitor Non-inhibitor 0.9288 CYP450 3A4 inhibitor Non-inhibitor 0.9425 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9583 Ames test Non AMES toxic 0.5052 Carcinogenicity Carcinogens 0.747 Biodegradation Not ready biodegradable 0.962 Rat acute toxicity 1.8974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8484 hERG inhibition (predictor II) Non-inhibitor 0.7005
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.1537 predictedDeepCCS 1.0 (2019) [M+H]+ 221.99715 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.60298 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52