3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol
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Identification
- Generic Name
- 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol
- DrugBank Accession Number
- DB02395
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.3144
Monoisotopic: 290.126657074 - Chemical Formula
- C15H18N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNAD(P)H dehydrogenase [quinone] 1 Not Available Humans - 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 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
- Alcohol / Amine / Aromatic alcohol / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Aziridine / Enamine / Heteroaromatic compound / Hydrocarbon derivative show 17 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1667
- PubChem Substance
- 46507066
- ChemSpider
- 1605
- ZINC
- ZINC000005783546
- PDBe Ligand
- E09
- PDB Entries
- 1gg5
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 5.38 mg/mL ALOGPS logP 0.52 ALOGPS logP -0.83 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 14.59 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.54 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 80.46 m3·mol-1 Chemaxon Polarizability 30.88 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier - 0.7839 Caco-2 permeable - 0.5916 P-glycoprotein substrate Substrate 0.8479 P-glycoprotein inhibitor I Non-inhibitor 0.7685 P-glycoprotein inhibitor II Non-inhibitor 0.5222 Renal organic cation transporter Non-inhibitor 0.6962 CYP450 2C9 substrate Non-substrate 0.6571 CYP450 2D6 substrate Non-substrate 0.7312 CYP450 3A4 substrate Substrate 0.5428 CYP450 1A2 substrate Non-inhibitor 0.7481 CYP450 2C9 inhibitor Non-inhibitor 0.8424 CYP450 2D6 inhibitor Non-inhibitor 0.9196 CYP450 2C19 inhibitor Non-inhibitor 0.8121 CYP450 3A4 inhibitor Non-inhibitor 0.8646 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9065 Ames test Non AMES toxic 0.5369 Carcinogenicity Non-carcinogens 0.9467 Biodegradation Not ready biodegradable 0.941 Rat acute toxicity 2.5890 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6593 hERG inhibition (predictor II) Non-inhibitor 0.6205
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-be4c1a703b45af328840 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-0f704bdb4c68478aa354 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-5e8ceaa0caa90b89c490 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-0090000000-2120d2a45686c452701a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0596-0190000000-3c326fba58b150b87f99 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01td-0490000000-c6212f8f36aeac19eb7e 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]- 167.98347 predictedDeepCCS 1.0 (2019) [M+H]+ 170.34149 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.43462 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNAD(P)H dehydrogenase [quinone] 1
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16