DCFBC
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Identification
- Generic Name
- DCFBC
- DrugBank Accession Number
- DB07754
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 402.395
Monoisotopic: 402.089699867 - Chemical Formula
- C16H19FN2O7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate carboxypeptidase 2 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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamic acid and derivatives
- Alternative Parents
- N-carbamoyl-alpha amino acids / Cysteine and derivatives / Tricarboxylic acids and derivatives / Fluorobenzenes / Aryl fluorides / Ureas / Sulfenyl compounds / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds show 5 more
- Substituents
- Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Cysteine or derivatives / Dialkylthioether / Fluorobenzene show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 40R868KZFF
- CAS number
- 564482-79-7
- InChI Key
- IDTMSHGCAZPVLC-RYUDHWBXSA-N
- InChI
- InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
- IUPAC Name
- (2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid
- SMILES
- OC(=O)CC[C@H](NC(=O)N[C@@H](CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113157
- PubChem Substance
- 99444225
- ChemSpider
- 25059183
- ZINC
- ZINC000039111997
- PDBe Ligand
- FBD
- PDB Entries
- 3d7d
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 0.09 mg/mL ALOGPS logP 0.61 ALOGPS logP 1.02 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.11 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.03 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 92.14 m3·mol-1 Chemaxon Polarizability 38.06 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 + 0.6452 Blood Brain Barrier + 0.8431 Caco-2 permeable - 0.6737 P-glycoprotein substrate Substrate 0.5476 P-glycoprotein inhibitor I Non-inhibitor 0.9194 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9071 CYP450 2C9 substrate Non-substrate 0.732 CYP450 2D6 substrate Non-substrate 0.8217 CYP450 3A4 substrate Non-substrate 0.707 CYP450 1A2 substrate Non-inhibitor 0.8334 CYP450 2C9 inhibitor Non-inhibitor 0.7835 CYP450 2D6 inhibitor Non-inhibitor 0.8847 CYP450 2C19 inhibitor Non-inhibitor 0.6928 CYP450 3A4 inhibitor Non-inhibitor 0.7816 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9407 Ames test Non AMES toxic 0.7943 Carcinogenicity Non-carcinogens 0.9544 Biodegradation Not ready biodegradable 0.9559 Rat acute toxicity 2.3503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9122 hERG inhibition (predictor II) Non-inhibitor 0.8714
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0901000000-4d239b5aa2329440a9db Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003u-0922000000-b8b029135ad0f857f583 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-1900000000-ecbd26d5ad13da52db7b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-3911000000-98fafc6262b6ee25bb76 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fbc-6900000000-b62a9bb2778eddc5de97 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-1900000000-8ab743ce004977ad8df6 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]- 184.08969 predictedDeepCCS 1.0 (2019) [M+H]+ 186.48526 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.3978 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate carboxypeptidase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrofolyl-poly(glutamate) polymer binding
- Specific Function
- Has both folate hydrolase and N-acetylated-alpha-linked-acidic dipeptidase (NAALADase) activity. Has a preference for tri-alpha-glutamate peptides. In the intestine, required for the uptake of fola...
- Gene Name
- FOLH1
- Uniprot ID
- Q04609
- Uniprot Name
- Glutamate carboxypeptidase 2
- Molecular Weight
- 84330.015 Da
References
- 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 September 15, 2010 21:25 / Updated at June 12, 2020 16:52