3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol

Identification

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Name
3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol
Accession Number
DB02395  (EXPT01312)
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: 290.3144
Monoisotopic: 290.126657074
Chemical Formula
C15H18N2O4
InChI Key
JCCDRCRHGKFTQS-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
IUPAC Name
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-4,7-dihydro-1H-indole-4,7-dione
SMILES
CN1C(CCCO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=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
1667
PubChem Substance
46507066
ChemSpider
1605
HET
E09
PDB Entries
1gg5

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 Solubility5.38 mg/mLALOGPS
logP0.52ALOGPS
logP-0.83ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.6ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.54 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.46 m3·mol-1ChemAxon
Polarizability30.95 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier-0.7839
Caco-2 permeable-0.5916
P-glycoprotein substrateSubstrate0.8479
P-glycoprotein inhibitor INon-inhibitor0.7685
P-glycoprotein inhibitor IINon-inhibitor0.5222
Renal organic cation transporterNon-inhibitor0.6962
CYP450 2C9 substrateNon-substrate0.6571
CYP450 2D6 substrateNon-substrate0.7312
CYP450 3A4 substrateSubstrate0.5428
CYP450 1A2 substrateNon-inhibitor0.7481
CYP450 2C9 inhibitorNon-inhibitor0.8424
CYP450 2D6 inhibitorNon-inhibitor0.9196
CYP450 2C19 inhibitorNon-inhibitor0.8121
CYP450 3A4 inhibitorNon-inhibitor0.8646
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9065
Ames testNon AMES toxic0.5369
CarcinogenicityNon-carcinogens0.9467
BiodegradationNot ready biodegradable0.941
Rat acute toxicity2.5890 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6593
hERG inhibition (predictor II)Non-inhibitor0.6205
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

Description
This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Not Available
Direct Parent
Indoles and derivatives
Alternative Parents
Aryl ketones / N-methylpyrroles / Vinylogous amides / N-vinylaziridines / Heteroaromatic compounds / Trialkylamines / Enamines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
show 3 more
Substituents
Indole or derivatives / Aryl ketone / N-methylpyrrole / Substituted pyrrole / Pyrrole / Heteroaromatic compound / Vinylogous amide / N-vinylaziridine / Vinylaziridine / Ketone
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:33