3-(1,10-Phenanthrol-2-Yl)-L-Alanine
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Identification
- Generic Name
- 3-(1,10-Phenanthrol-2-Yl)-L-Alanine
- DrugBank Accession Number
- DB01659
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.2826
Monoisotopic: 267.100776675 - Chemical Formula
- C15H13N3O2
- 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 phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Phenanthrolines
- Sub Class
- Not Available
- Direct Parent
- Phenanthrolines
- Alternative Parents
- Quinolines and derivatives / L-alpha-amino acids / Aralkylamines / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- 1,10-phenanthroline / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 17 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
- LODBCIBKOKOGNL-LBPRGKRZSA-N
- InChI
- InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid
- SMILES
- N[C@@H](CC1=CC=C2C=CC3=C(N=CC=C3)C2=N1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754134
- PubChem Substance
- 46505676
- ChemSpider
- 16744171
- ZINC
- ZINC000006548293
- PDBe Ligand
- PYA
- PDB Entries
- 1hcw
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 0.121 mg/mL ALOGPS logP -0.73 ALOGPS logP -0.84 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 2.14 Chemaxon pKa (Strongest Basic) 9.28 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.1 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 72.38 m3·mol-1 Chemaxon Polarizability 27.5 Å3 Chemaxon Number of Rings 3 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 + 0.9611 Blood Brain Barrier + 0.6875 Caco-2 permeable - 0.5712 P-glycoprotein substrate Substrate 0.5556 P-glycoprotein inhibitor I Non-inhibitor 0.9765 P-glycoprotein inhibitor II Non-inhibitor 0.9939 Renal organic cation transporter Non-inhibitor 0.8833 CYP450 2C9 substrate Non-substrate 0.8892 CYP450 2D6 substrate Non-substrate 0.7936 CYP450 3A4 substrate Non-substrate 0.7784 CYP450 1A2 substrate Non-inhibitor 0.7934 CYP450 2C9 inhibitor Non-inhibitor 0.9532 CYP450 2D6 inhibitor Non-inhibitor 0.8189 CYP450 2C19 inhibitor Non-inhibitor 0.9644 CYP450 3A4 inhibitor Non-inhibitor 0.9059 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9599 Ames test Non AMES toxic 0.8989 Carcinogenicity Non-carcinogens 0.9244 Biodegradation Not ready biodegradable 0.9887 Rat acute toxicity 1.9923 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.851
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-4790000000-39f8878dafe3f8556c60 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-0090000000-1d3446b73495eb5123c6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-7090000000-522cb464216daa427b60 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0avl-0490000000-5e6732050b6671b678e0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0090000000-80a708567fda28ee6725 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0900000000-87bb5cb93e20643631d5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0970000000-dc96147a63912c46442c 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]- 163.03354 predictedDeepCCS 1.0 (2019) [M+H]+ 165.39154 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.4847 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51