2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
Identification
- Generic Name
- 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
- DrugBank Accession Number
- DB07323
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07323)
- Weight
- Average: 432.508
Monoisotopic: 432.151906193 - Chemical Formula
- C22H25FN2O4S
- 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
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Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase 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.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 naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalenecarboxylic acids and derivatives
- Direct Parent
- Naphthalenecarboxylic acids
- Alternative Parents
- Benzenesulfonamides / Tetralins / Sulfanilides / Benzenesulfonyl compounds / Styrenes / Fluorobenzenes / Aryl fluorides / Organosulfonamides / Aminosulfonyl compounds / Vinylogous amides show 9 more
- Substituents
- 1-naphthalenecarboxylic acid / Amine / Amino acid / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homopolycyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group show 26 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
- CTZLIARLNXSXGL-ALCCZGGFSA-N
- InChI
- InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
- IUPAC Name
- 2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
- SMILES
- CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1yw9
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 0.00456 mg/mL ALOGPS logP 3.54 ALOGPS logP 1.54 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 4.07 Chemaxon pKa (Strongest Basic) 8.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 116.71 m3·mol-1 Chemaxon Polarizability 45.14 Å3 Chemaxon Number of Rings 3 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 + 0.9379 Blood Brain Barrier - 0.6826 Caco-2 permeable - 0.6031 P-glycoprotein substrate Substrate 0.5409 P-glycoprotein inhibitor I Non-inhibitor 0.5714 P-glycoprotein inhibitor II Inhibitor 0.7931 Renal organic cation transporter Non-inhibitor 0.8946 CYP450 2C9 substrate Non-substrate 0.6205 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Non-substrate 0.5217 CYP450 1A2 substrate Non-inhibitor 0.6292 CYP450 2C9 inhibitor Inhibitor 0.5459 CYP450 2D6 inhibitor Non-inhibitor 0.8199 CYP450 2C19 inhibitor Non-inhibitor 0.5493 CYP450 3A4 inhibitor Inhibitor 0.6555 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7162 Ames test Non AMES toxic 0.6401 Carcinogenicity Non-carcinogens 0.7184 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5226 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8689 hERG inhibition (predictor II) Inhibitor 0.5423
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
- Gene Name
- METAP2
- Uniprot ID
- P50579
- Uniprot Name
- Methionine aminopeptidase 2
- Molecular Weight
- 52891.145 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 21:20 / Updated at June 12, 2020 16:52