3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE

Identification

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Name
3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE
Accession Number
DB07385
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 322.3578
Monoisotopic: 322.131742452
Chemical Formula
C19H18N2O3
InChI Key
RQFCSAVLOHDQNB-FIKIJFGZSA-N
InChI
InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21+/m1/s1
IUPAC Name
3-(hydroxymethyl)-1-methyl-5-[(1S,2R)-2-methylaziridin-1-yl]-2-phenyl-4,7-dihydro-1H-indole-4,7-dione
SMILES
[H][C@@]1(C)C[N@@]1C1=CC(=O)C2=C(C(CO)=C(N2C)C2=CC=CC=C2)C1=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNAD(P)H dehydrogenase [quinone] 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287703
PubChem Substance
99443856
ChemSpider
26326179
HET
ARH
PDB Entries
1h69

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.744 mg/mLALOGPS
logP2.35ALOGPS
logP1.42ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.44ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.31 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.69 m3·mol-1ChemAxon
Polarizability34.78 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.6988
Caco-2 permeable+0.5486
P-glycoprotein substrateSubstrate0.6032
P-glycoprotein inhibitor INon-inhibitor0.6793
P-glycoprotein inhibitor IIInhibitor0.9408
Renal organic cation transporterNon-inhibitor0.7382
CYP450 2C9 substrateNon-substrate0.6195
CYP450 2D6 substrateNon-substrate0.7821
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateInhibitor0.5206
CYP450 2C9 inhibitorNon-inhibitor0.6406
CYP450 2D6 inhibitorNon-inhibitor0.7281
CYP450 2C19 inhibitorNon-inhibitor0.5921
CYP450 3A4 inhibitorNon-inhibitor0.5903
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6223
Ames testAMES toxic0.5888
CarcinogenicityNon-carcinogens0.8914
BiodegradationNot ready biodegradable0.9895
Rat acute toxicity2.6962 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9427
hERG inhibition (predictor II)Non-inhibitor0.6124
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

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Superoxide dismutase activity
Specific Function
The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinons involved in detoxification pathways as well as in biosynthetic processes such as the vit...
Gene Name
NQO1
Uniprot ID
P15559
Uniprot Name
NAD(P)H dehydrogenase [quinone] 1
Molecular Weight
30867.405 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 15:21 / Updated on June 04, 2019 06:39