Identification
- Generic Name
- Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline
- DrugBank Accession Number
- DB04437
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline (DB04437)
- Weight
- Average: 356.399
Monoisotopic: 356.094311088 - Chemical Formula
- C17H16N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Phenanthrolines
- Sub Class
- Not Available
- Direct Parent
- Phenanthrolines
- Alternative Parents
- L-cysteine-S-conjugates / Quinolines and derivatives / L-alpha-amino acids / N-arylamides / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Amino acids / Secondary carboxylic acid amides / Sulfenyl compounds show 9 more
- Substituents
- 1,10-phenanthroline / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 25 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
- ZFGIPRHDRFOMFO-LBPRGKRZSA-N
- InChI
- InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid
- SMILES
- N[C@@H](CSCC(=O)NC1=CC2=C(N=CC=C2)C2=C1C=CC=N2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754108
- PubChem Substance
- 46508289
- ChemSpider
- 16744135
- ZINC
- ZINC000006079992
- PDBe Ligand
- NPH
- PDB Entries
- 1a18
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 0.0343 mg/mL ALOGPS logP -0.86 ALOGPS logP -1.5 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 2.12 Chemaxon pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 118.2 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.23 m3·mol-1 Chemaxon Polarizability 37.2 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8799 Blood Brain Barrier + 0.6245 Caco-2 permeable - 0.6741 P-glycoprotein substrate Substrate 0.6309 P-glycoprotein inhibitor I Non-inhibitor 0.923 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9185 CYP450 2C9 substrate Non-substrate 0.8808 CYP450 2D6 substrate Non-substrate 0.7933 CYP450 3A4 substrate Non-substrate 0.6313 CYP450 1A2 substrate Non-inhibitor 0.7415 CYP450 2C9 inhibitor Non-inhibitor 0.7911 CYP450 2D6 inhibitor Non-inhibitor 0.8907 CYP450 2C19 inhibitor Non-inhibitor 0.9035 CYP450 3A4 inhibitor Non-inhibitor 0.9157 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.947 Ames test Non AMES toxic 0.832 Carcinogenicity Non-carcinogens 0.91 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.3859 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9938 hERG inhibition (predictor II) Non-inhibitor 0.7519
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus (By similarity).
- Gene Name
- FABP4
- Uniprot ID
- P15090
- Uniprot Name
- Fatty acid-binding protein, adipocyte
- Molecular Weight
- 14718.815 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