(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

Identification

Name
(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One
Accession Number
DB03650  (EXPT02029)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 238.2414
Monoisotopic: 238.074227574
Chemical Formula
C14H10N2O2
InChI Key
ZJASRZFZRYISET-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
IUPAC Name
(3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one
SMILES
OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
611002
PubChem Substance
46509196
ChemSpider
531133
HET
LI7
PDB Entries
1yxx

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.222 mg/mLALOGPS
logP2.36ALOGPS
logP2.81ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.69 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.2 m3·mol-1ChemAxon
Polarizability24.78 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9911
Blood Brain Barrier+0.9526
Caco-2 permeable+0.551
P-glycoprotein substrateNon-substrate0.6048
P-glycoprotein inhibitor INon-inhibitor0.8945
P-glycoprotein inhibitor IINon-inhibitor0.6174
Renal organic cation transporterNon-inhibitor0.7987
CYP450 2C9 substrateNon-substrate0.7224
CYP450 2D6 substrateNon-substrate0.7586
CYP450 3A4 substrateNon-substrate0.5098
CYP450 1A2 substrateInhibitor0.9703
CYP450 2C9 inhibitorNon-inhibitor0.5278
CYP450 2D6 inhibitorNon-inhibitor0.7985
CYP450 2C19 inhibitorNon-inhibitor0.6105
CYP450 3A4 inhibitorNon-inhibitor0.9013
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7454
Ames testAMES toxic0.7001
CarcinogenicityNon-carcinogens0.8166
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.4817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9872
hERG inhibition (predictor II)Non-inhibitor0.8246
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Indoles and derivatives / p-Aminophenols / Aniline and substituted anilines / Secondary alkylarylamines / 1-hydroxy-2-unsubstituted benzenoids / N-acylimines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alpha-amino acid or derivatives / Indole or derivatives / P-aminophenol / Aminophenol / Aniline or substituted anilines / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Benzenoid
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
Molecular Weight
45411.905 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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:16