Identification
- Generic Name
- N-[1H-INDOL-3-YL-ACETYL]VALINE ACID
- DrugBank Accession Number
- DB07953
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[1H-INDOL-3-YL-ACETYL]VALINE ACID (DB07953)
- Weight
- Average: 274.315
Monoisotopic: 274.131742452 - Chemical Formula
- C15H18N2O3
- 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
Target Actions Organism UTryptophan synthase alpha chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UTryptophan synthase beta chain Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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
- Valine and derivatives
- Alternative Parents
- N-acyl-L-alpha-amino acids / 3-alkylindoles / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative / Indole show 16 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
- AZEGJHGXTSUPPG-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
- IUPAC Name
- (2S)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid
- SMILES
- [H][C@](NC(=O)CC1=CNC2=CC=CC=C12)(C(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446641
- PubChem Substance
- 99444424
- ChemSpider
- 393945
- ZINC
- ZINC000000056772
- PDBe Ligand
- IAV
- PDB Entries
- 1k7f
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 0.249 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.06 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 4.15 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.19 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.75 m3·mol-1 Chemaxon Polarizability 29.05 Å3 Chemaxon Number of Rings 2 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 + 0.9704 Blood Brain Barrier + 0.8527 Caco-2 permeable - 0.7976 P-glycoprotein substrate Substrate 0.5063 P-glycoprotein inhibitor I Non-inhibitor 0.9616 P-glycoprotein inhibitor II Non-inhibitor 0.9831 Renal organic cation transporter Non-inhibitor 0.9468 CYP450 2C9 substrate Non-substrate 0.7859 CYP450 2D6 substrate Non-substrate 0.8061 CYP450 3A4 substrate Non-substrate 0.542 CYP450 1A2 substrate Non-inhibitor 0.9605 CYP450 2C9 inhibitor Non-inhibitor 0.9306 CYP450 2D6 inhibitor Non-inhibitor 0.9624 CYP450 2C19 inhibitor Non-inhibitor 0.903 CYP450 3A4 inhibitor Non-inhibitor 0.953 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9132 Ames test Non AMES toxic 0.9537 Carcinogenicity Non-carcinogens 0.9255 Biodegradation Not ready biodegradable 0.9044 Rat acute toxicity 1.7621 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9965 hERG inhibition (predictor II) Non-inhibitor 0.9585
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.5245501 predictedDarkChem Lite v0.1.0 [M-H]- 160.5363 predictedDeepCCS 1.0 (2019) [M+H]+ 174.2267501 predictedDarkChem Lite v0.1.0 [M+H]+ 162.8947 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.7913501 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.98784 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
- Gene Name
- trpA
- Uniprot ID
- P00929
- Uniprot Name
- Tryptophan synthase alpha chain
- Molecular Weight
- 28670.485 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]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Tryptophan synthase activity
- Specific Function
- The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
- Gene Name
- trpB
- Uniprot ID
- P0A2K1
- Uniprot Name
- Tryptophan synthase beta chain
- Molecular Weight
- 42867.63 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 21:27 / Updated at June 12, 2020 16:52