Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (9S,10S)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene
- DrugBank Accession Number
- DB04187
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (9S,10S)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene (DB04187)
- Weight
- Average: 501.552
Monoisotopic: 501.156970923 - Chemical Formula
- C24H27N3O7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase Mu 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
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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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Gamma-glutamyl peptides / Glutamine and derivatives / Hydrophenanthrenes / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / Naphthalenes / Dicarboxylic acids and derivatives / N-acyl amines show 11 more
- Substituents
- Alcohol / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Aromatic homopolycyclic compound / Benzenoid show 32 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JNNIZILNBMPOAC-GPHNJDIKSA-N
- InChI
- InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21-,22-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@]1([H])[C@@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)N([H])CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444461
- PubChem Substance
- 46506704
- ChemSpider
- 392389
- ZINC
- ZINC000012501153
- PDBe Ligand
- GPS
- PDB Entries
- 1b4p / 2gst / 6gsu / 6gsv / 6gsw / 6gsx
Clinical Trials
- Clinical Trials
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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 0.031 mg/mL ALOGPS logP -1.3 ALOGPS logP -2.2 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 179.05 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 127.88 m3·mol-1 Chemaxon Polarizability 50.09 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5581 Blood Brain Barrier - 0.7238 Caco-2 permeable - 0.7699 P-glycoprotein substrate Substrate 0.6612 P-glycoprotein inhibitor I Non-inhibitor 0.8874 P-glycoprotein inhibitor II Non-inhibitor 0.9713 Renal organic cation transporter Non-inhibitor 0.8288 CYP450 2C9 substrate Non-substrate 0.8189 CYP450 2D6 substrate Non-substrate 0.7762 CYP450 3A4 substrate Non-substrate 0.5905 CYP450 1A2 substrate Non-inhibitor 0.7181 CYP450 2C9 inhibitor Non-inhibitor 0.861 CYP450 2D6 inhibitor Non-inhibitor 0.8462 CYP450 2C19 inhibitor Non-inhibitor 0.6701 CYP450 3A4 inhibitor Non-inhibitor 0.5654 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8486 Ames test Non AMES toxic 0.6452 Carcinogenicity Non-carcinogens 0.9264 Biodegradation Not ready biodegradable 0.9321 Rat acute toxicity 2.2178 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9867 hERG inhibition (predictor II) Non-inhibitor 0.5416
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.37683 predictedDeepCCS 1.0 (2019) [M+H]+ 201.20172 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.80754 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Involved in the formation of glutathione conjugates of both prostaglandin A2 (PGA2) and prostaglandin J2 (PGJ2) (PubMed:9084911). Participates in the formation of novel hepoxilin regioisomers (PubMed:21046276)
- Specific Function
- Enzyme binding
- Gene Name
- GSTM1
- Uniprot ID
- P09488
- Uniprot Name
- Glutathione S-transferase Mu 1
- Molecular Weight
- 25711.555 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