2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
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Identification
- Generic Name
- 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
- DrugBank Accession Number
- DB02286
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 219.2398
Monoisotopic: 219.100776675 - Chemical Formula
- C11H13N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 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
- Affected organisms
- 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 splash10-00dm-4920000000-76bc85ab888968af8bec Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-3d167c65a07d502fa648 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-0980000000-af5c952f26121d304ac7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0940000000-7133c73ad3c0ad02c469 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05ir-3910000000-04699e18c0d93d58e33d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-9eba96cc56154b8e94fa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-1900000000-bc446272304b9e050f48 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]- 149.40462 predictedDeepCCS 1.0 (2019) [M+H]+ 151.80019 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.76651 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14