2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
Identification
- Name
- 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
- Accession Number
- DB02286
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid (DB02286)
- Weight
- Average: 219.2398
Monoisotopic: 219.100776675 - Chemical Formula
- C11H13N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- L-alpha-amino acids / 3-alkylindoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- 3-alkylindole / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JUDQOTGDEFNIKF-QMMMGPOBSA-N
- InChI
- InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
- SMILES
- [H][C@](N)(CC1=CNC2=CC=CC(N)=C12)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753790
- PubChem Substance
- 46508383
- ChemSpider
- 25057508
- ZINC
- ZINC000053683620
- PDBe Ligand
- 4IN
- PDB Entries
- 1oxf / 2hxx / 4b2k
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 4.17 mg/mL ALOGPS logP -1.4 ALOGPS logP -1.9 ChemAxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.84 ChemAxon pKa (Strongest Basic) 9.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 105.13 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 60.9 m3·mol-1 ChemAxon Polarizability 22.48 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9475 Blood Brain Barrier + 0.9224 Caco-2 permeable - 0.6134 P-glycoprotein substrate Non-substrate 0.6512 P-glycoprotein inhibitor I Non-inhibitor 0.9894 P-glycoprotein inhibitor II Non-inhibitor 0.922 Renal organic cation transporter Non-inhibitor 0.9096 CYP450 2C9 substrate Non-substrate 0.8133 CYP450 2D6 substrate Non-substrate 0.8225 CYP450 3A4 substrate Non-substrate 0.746 CYP450 1A2 substrate Non-inhibitor 0.8913 CYP450 2C9 inhibitor Non-inhibitor 0.9252 CYP450 2D6 inhibitor Non-inhibitor 0.9425 CYP450 2C19 inhibitor Non-inhibitor 0.9618 CYP450 3A4 inhibitor Non-inhibitor 0.9034 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8874 Ames test Non AMES toxic 0.7583 Carcinogenicity Non-carcinogens 0.8937 Biodegradation Not ready biodegradable 0.8781 Rat acute toxicity 1.6580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9875 hERG inhibition (predictor II) Non-inhibitor 0.9287
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
Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:14