Alpha-N-Dichloroacetyl-P-Aminophenylserinol
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Identification
- Generic Name
- Alpha-N-Dichloroacetyl-P-Aminophenylserinol
- DrugBank Accession Number
- DB04411
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.146
Monoisotopic: 292.038147738 - Chemical Formula
- C11H14Cl2N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChloramphenicol 3-O phosphotransferase Not Available Streptomyces venezuelae (strain ATCC 10712 / CBS 650.69 / DSM 40230 / JCM 4526 / NBRC 13096 / PD 04745) - 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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Aniline and substituted anilines
- Direct Parent
- Aniline and substituted anilines
- Alternative Parents
- Secondary carboxylic acid amides / Secondary alcohols / Amino acids and derivatives / Primary amines / Primary alcohols / Organopnictogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds show 2 more
- Substituents
- Alcohol / Alkyl chloride / Alkyl halide / Amine / Amino acid or derivatives / Aniline or substituted anilines / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BFLNGKUCFYKCFZ-RKDXNWHRSA-N
- InChI
- InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1
- IUPAC Name
- N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
- SMILES
- [H][C@](CO)(NC(=O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(N)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1grq
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 4.97 mg/mL ALOGPS logP 0.46 ALOGPS logP 0.11 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) 3.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 95.58 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 70.58 m3·mol-1 Chemaxon Polarizability 27.08 Å3 Chemaxon Number of Rings 1 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 + 0.987 Blood Brain Barrier + 0.9558 Caco-2 permeable - 0.5332 P-glycoprotein substrate Non-substrate 0.7463 P-glycoprotein inhibitor I Non-inhibitor 0.9763 P-glycoprotein inhibitor II Non-inhibitor 0.9529 Renal organic cation transporter Non-inhibitor 0.9353 CYP450 2C9 substrate Non-substrate 0.829 CYP450 2D6 substrate Non-substrate 0.8306 CYP450 3A4 substrate Non-substrate 0.7189 CYP450 1A2 substrate Inhibitor 0.5088 CYP450 2C9 inhibitor Non-inhibitor 0.8458 CYP450 2D6 inhibitor Non-inhibitor 0.8397 CYP450 2C19 inhibitor Non-inhibitor 0.7045 CYP450 3A4 inhibitor Non-inhibitor 0.6449 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8735 Ames test Non AMES toxic 0.5931 Carcinogenicity Non-carcinogens 0.6791 Biodegradation Not ready biodegradable 0.5396 Rat acute toxicity 2.2579 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.996 hERG inhibition (predictor II) Non-inhibitor 0.9424
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-2900000000-d4a569a75b3184796eb6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6s-0090000000-d871e891f9baa3f2ec21 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0avi-1960000000-a1c3275e214fff76aff5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00du-1970000000-a72a2908fde6e64ab598 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05u5-5900000000-9924fcdf9ff597cfa645 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ec-6910000000-03481d6dd52300c03bb6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-5900000000-cf8989838752e7d8164f 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]- 161.1393137 predictedDarkChem Lite v0.1.0 [M-H]- 166.10605 predictedDeepCCS 1.0 (2019) [M+H]+ 161.7373137 predictedDarkChem Lite v0.1.0 [M+H]+ 168.46407 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.7973137 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.02333 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChloramphenicol 3-O phosphotransferase
- Kind
- Protein
- Organism
- Streptomyces venezuelae (strain ATCC 10712 / CBS 650.69 / DSM 40230 / JCM 4526 / NBRC 13096 / PD 04745)
- Pharmacological action
- Unknown
- General Function
- Kinase activity
- Specific Function
- Inactivates chloramphenicol by catalyzing the transfer of the gamma-phosphate of ATP to the antibiotic's C-3' hydroxyl group.
- Gene Name
- Not Available
- Uniprot ID
- Q56148
- Uniprot Name
- Chloramphenicol 3-O phosphotransferase
- Molecular Weight
- 18816.255 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52