4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID
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Identification
- Generic Name
- 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID
- DrugBank Accession Number
- DB07882
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 459.5353
Monoisotopic: 459.236935803 - Chemical Formula
- C24H33N3O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg kappa chain C region 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Quinolidines / Anilides / N-arylamides / Oxepanes / Piperidines / Fatty amides / Trialkyl amine oxides / Secondary carboxylic acid amides / Trisubstituted amine oxides and derivatives / Azacyclic compounds show 10 more
- Substituents
- Alpha-amino acid or derivatives / Anilide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkyl ether / Ether show 23 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
- VFIZFTGABDUGCF-UPVHCHBVSA-N
- InChI
- InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1
- IUPAC Name
- (1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate
- SMILES
- [H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288514
- PubChem Substance
- 99444353
- ChemSpider
- 4450676
- ZINC
- ZINC000261527199
- PDBe Ligand
- HAZ
- PDB Entries
- 1cf8
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 0.00989 mg/mL ALOGPS logP 1.58 ALOGPS logP 1.07 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 4.12 Chemaxon pKa (Strongest Basic) 2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 131.09 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.51 m3·mol-1 Chemaxon Polarizability 48.56 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9787 Blood Brain Barrier - 0.7513 Caco-2 permeable - 0.6371 P-glycoprotein substrate Substrate 0.9252 P-glycoprotein inhibitor I Non-inhibitor 0.7038 P-glycoprotein inhibitor II Non-inhibitor 0.954 Renal organic cation transporter Non-inhibitor 0.8936 CYP450 2C9 substrate Non-substrate 0.856 CYP450 2D6 substrate Non-substrate 0.7981 CYP450 3A4 substrate Substrate 0.6307 CYP450 1A2 substrate Non-inhibitor 0.8192 CYP450 2C9 inhibitor Non-inhibitor 0.7805 CYP450 2D6 inhibitor Non-inhibitor 0.8191 CYP450 2C19 inhibitor Non-inhibitor 0.7019 CYP450 3A4 inhibitor Non-inhibitor 0.6867 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9431 Ames test AMES toxic 0.5073 Carcinogenicity Non-carcinogens 0.8649 Biodegradation Not ready biodegradable 0.9768 Rat acute toxicity 2.7143 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.6309
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 207.10393 predictedDeepCCS 1.0 (2019) [M+H]+ 208.99934 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.77727 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 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 21:26 / Updated at June 12, 2020 16:52