NAV

9-(4-Hydroxyphenyl)-2,7-Phenanthroline

Identification

Generic Name
9-(4-Hydroxyphenyl)-2,7-Phenanthroline
DrugBank Accession Number
DB03623
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 272.3007
Monoisotopic: 272.094963016
Chemical Formula
C18H12N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 10Not AvailableHumans
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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Phenylpyridines / Isoquinolines and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 3-phenylpyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IUSSGTWHFMSCOY-UHFFFAOYSA-N
InChI
InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
IUPAC Name
4-(2,7-phenanthrolin-9-yl)phenol
SMILES
OC1=CC=C(C=C1)C1=CC2=C(C=CC3=C2C=NC=C3)N=C1

References

General References
Not Available
PubChem Compound
5326727
PubChem Substance
46507868
ChemSpider
20120242
BindingDB
16017
ChEBI
40444
ChEMBL
CHEMBL248643
ZINC
ZINC000002047421
PDBe Ligand
9HP
PDB Entries
1pmu

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 Solubility0.00439 mg/mLALOGPS
logP3.66ALOGPS
logP3.25Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.77Chemaxon
pKa (Strongest Basic)4.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.01 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity81.39 m3·mol-1Chemaxon
Polarizability29.61 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9971
Blood Brain Barrier+0.9808
Caco-2 permeable+0.5156
P-glycoprotein substrateNon-substrate0.7093
P-glycoprotein inhibitor INon-inhibitor0.932
P-glycoprotein inhibitor IINon-inhibitor0.9103
Renal organic cation transporterNon-inhibitor0.8221
CYP450 2C9 substrateNon-substrate0.8018
CYP450 2D6 substrateNon-substrate0.7934
CYP450 3A4 substrateNon-substrate0.7109
CYP450 1A2 substrateInhibitor0.9383
CYP450 2C9 inhibitorNon-inhibitor0.7853
CYP450 2D6 inhibitorNon-inhibitor0.8144
CYP450 2C19 inhibitorNon-inhibitor0.7547
CYP450 3A4 inhibitorNon-inhibitor0.6867
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5708
Ames testNon AMES toxic0.7901
CarcinogenicityNon-carcinogens0.9495
BiodegradationNot ready biodegradable0.9723
Rat acute toxicity2.2126 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9565
hERG inhibition (predictor II)Non-inhibitor0.8705
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-MSsplash10-006w-0290000000-083e79a9fa2ba1c8a88c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-52ffa3d2f2fcf318d999
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-bab3e5e4b0b1860b1749
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-3a6becbb19ffb0203d16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-c2ea67269fe27367b8b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0090000000-81768202e5e22147e563
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fxx-0090000000-060145fc6df8be22b206
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]-167.52599
predicted
DeepCCS 1.0 (2019)
[M+H]+169.88399
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.97713
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Mitogen-activated protein kinase 10
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Map kinase kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
Gene Name
MAPK10
Uniprot ID
P53779
Uniprot Name
Mitogen-activated protein kinase 10
Molecular Weight
52585.015 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52