5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE
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Identification
- Generic Name
- 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE
- DrugBank Accession Number
- DB07971
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 361.417
Monoisotopic: 361.088497429 - Chemical Formula
- C20H15N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCytochrome P450 130 Not Available Mycobacterium tuberculosis - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- Sub Class
- Isoindolines
- Direct Parent
- Phthalimides
- Alternative Parents
- Diarylthioethers / Isoindoles / Thiophenol ethers / Aniline and substituted anilines / N-substituted carboxylic acid imides / Amino acids and derivatives / Sulfenyl compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 3 more
- Substituents
- Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted show 16 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
- FQQVTDIBUYSVHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
- IUPAC Name
- 5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione
- SMILES
- NC1=CC=C(SC2=CC=C(C=C2)N2C(=O)C3=C(C=C(N)C=C3)C2=O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2wh8
Clinical Trials
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 0.00408 mg/mL ALOGPS logP 3.12 ALOGPS logP 3.11 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 3.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.07 m3·mol-1 Chemaxon Polarizability 38.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9946 Blood Brain Barrier + 0.9939 Caco-2 permeable + 0.5656 P-glycoprotein substrate Non-substrate 0.7928 P-glycoprotein inhibitor I Non-inhibitor 0.8305 P-glycoprotein inhibitor II Inhibitor 0.6144 Renal organic cation transporter Non-inhibitor 0.8551 CYP450 2C9 substrate Non-substrate 0.7852 CYP450 2D6 substrate Non-substrate 0.816 CYP450 3A4 substrate Non-substrate 0.6236 CYP450 1A2 substrate Non-inhibitor 0.6427 CYP450 2C9 inhibitor Non-inhibitor 0.7867 CYP450 2D6 inhibitor Non-inhibitor 0.8616 CYP450 2C19 inhibitor Non-inhibitor 0.65 CYP450 3A4 inhibitor Non-inhibitor 0.5409 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5515 Ames test Non AMES toxic 0.6545 Carcinogenicity Non-carcinogens 0.8086 Biodegradation Not ready biodegradable 0.995 Rat acute toxicity 2.1711 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9978 hERG inhibition (predictor II) Non-inhibitor 0.5994
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-6bf45cbfd92378794a9b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-e36acf7080ceb9431237 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-c0d2acadca1171c034ab Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0109000000-ba3c7db9e15a59600f9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-1967000000-f9c6a596dbc5b9f50631 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9750000000-cc5b6372278ed8585516 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.01945 predictedDeepCCS 1.0 (2019) [M+H]+ 192.37746 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.17696 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCytochrome P450 130
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Heme binding
- Gene Name
- cyp130
- Uniprot ID
- P9WPN5
- Uniprot Name
- Cytochrome P450 130
- Molecular Weight
- 44580.16 Da
References
- 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52