NAV

3-(1,10-Phenanthrol-2-Yl)-L-Alanine

Identification

Generic Name
3-(1,10-Phenanthrol-2-Yl)-L-Alanine
DrugBank Accession Number
DB01659
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.2826
Monoisotopic: 267.100776675
Chemical Formula
C15H13N3O2
Synonyms
Not Available
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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
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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
PubChem Compound
17754134
PubChem Substance
46505676
ChemSpider
16744171
ZINC
ZINC000006548293
PDBe Ligand
PYA
PDB Entries
1hcw

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.121 mg/mLALOGPS
logP-0.73ALOGPS
logP-0.84Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.14Chemaxon
pKa (Strongest Basic)9.28Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.1 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity72.38 m3·mol-1Chemaxon
Polarizability27.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9611
Blood Brain Barrier+0.6875
Caco-2 permeable-0.5712
P-glycoprotein substrateSubstrate0.5556
P-glycoprotein inhibitor INon-inhibitor0.9765
P-glycoprotein inhibitor IINon-inhibitor0.9939
Renal organic cation transporterNon-inhibitor0.8833
CYP450 2C9 substrateNon-substrate0.8892
CYP450 2D6 substrateNon-substrate0.7936
CYP450 3A4 substrateNon-substrate0.7784
CYP450 1A2 substrateNon-inhibitor0.7934
CYP450 2C9 inhibitorNon-inhibitor0.9532
CYP450 2D6 inhibitorNon-inhibitor0.8189
CYP450 2C19 inhibitorNon-inhibitor0.9644
CYP450 3A4 inhibitorNon-inhibitor0.9059
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9599
Ames testNon AMES toxic0.8989
CarcinogenicityNon-carcinogens0.9244
BiodegradationNot ready biodegradable0.9887
Rat acute toxicity1.9923 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9889
hERG inhibition (predictor II)Non-inhibitor0.851
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dl-4790000000-39f8878dafe3f8556c60
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0090000000-1d3446b73495eb5123c6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-7090000000-522cb464216daa427b60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0avl-0490000000-5e6732050b6671b678e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0090000000-80a708567fda28ee6725
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0900000000-87bb5cb93e20643631d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0970000000-dc96147a63912c46442c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.03354
predicted
DeepCCS 1.0 (2019)
[M+H]+165.39154
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.4847
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51