5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE

Identification

Name
5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE
Accession Number
DB07971
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 361.417
Monoisotopic: 361.088497429
Chemical Formula
C20H15N3O2S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome P450 130Not AvailableMycobacterium 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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

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
PubChem Compound
1202104
PubChem Substance
99444442
ChemSpider
1013690
BindingDB
92569
ZINC
ZINC000000969294
PDBe Ligand
II2
PDB Entries
2wh8

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 Solubility0.00408 mg/mLALOGPS
logP3.12ALOGPS
logP3.11ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.42 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.07 m3·mol-1ChemAxon
Polarizability38.57 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.9939
Caco-2 permeable+0.5656
P-glycoprotein substrateNon-substrate0.7928
P-glycoprotein inhibitor INon-inhibitor0.8305
P-glycoprotein inhibitor IIInhibitor0.6144
Renal organic cation transporterNon-inhibitor0.8551
CYP450 2C9 substrateNon-substrate0.7852
CYP450 2D6 substrateNon-substrate0.816
CYP450 3A4 substrateNon-substrate0.6236
CYP450 1A2 substrateNon-inhibitor0.6427
CYP450 2C9 inhibitorNon-inhibitor0.7867
CYP450 2D6 inhibitorNon-inhibitor0.8616
CYP450 2C19 inhibitorNon-inhibitor0.65
CYP450 3A4 inhibitorNon-inhibitor0.5409
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5515
Ames testNon AMES toxic0.6545
CarcinogenicityNon-carcinogens0.8086
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.1711 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9978
hERG inhibition (predictor II)Non-inhibitor0.5994
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Details
1. Cytochrome 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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on June 12, 2020 10:52

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