AVE-2865

Identification

Name
AVE-2865
Accession Number
DB07396
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AVE 2865 / AVE-2865
Categories
Not Available
UNII
6O70DED99N
CAS number
648917-13-9
Weight
Average: 455.815
Monoisotopic: 455.085968369
Chemical Formula
C20H17ClF3N3O4
InChI Key
KAJJGOCSAXKXBD-UHFFFAOYSA-N
InChI
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
IUPAC Name
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
SMILES
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, liver formNot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
12148754
PubChem Substance
99443867
ChemSpider
10631476
ChEMBL
CHEMBL1231099
ZINC
ZINC000053683030
PDBe Ligand
AVF
PDB Entries
3cej

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 Solubility0.00635 mg/mLALOGPS
logP3.31ALOGPS
logP3.38ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)4.41ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.74 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity108.1 m3·mol-1ChemAxon
Polarizability41.06 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.795
Blood Brain Barrier+0.5913
Caco-2 permeable-0.669
P-glycoprotein substrateSubstrate0.7287
P-glycoprotein inhibitor INon-inhibitor0.7325
P-glycoprotein inhibitor IINon-inhibitor0.9815
Renal organic cation transporterNon-inhibitor0.7787
CYP450 2C9 substrateNon-substrate0.7574
CYP450 2D6 substrateNon-substrate0.8
CYP450 3A4 substrateNon-substrate0.5936
CYP450 1A2 substrateNon-inhibitor0.8607
CYP450 2C9 inhibitorNon-inhibitor0.6802
CYP450 2D6 inhibitorNon-inhibitor0.894
CYP450 2C19 inhibitorInhibitor0.6343
CYP450 3A4 inhibitorNon-inhibitor0.7744
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7494
Ames testNon AMES toxic0.634
CarcinogenicityNon-carcinogens0.8906
BiodegradationNot ready biodegradable0.9747
Rat acute toxicity2.5122 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8323
hERG inhibition (predictor II)Inhibitor0.5238
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 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 n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-benzoyl-N'-phenylureas
Alternative Parents
Phenylpiperidines / 2-halobenzoic acids and derivatives / 3-halobenzoic acids and derivatives / 4-halobenzoic acids and derivatives / Piperidinecarboxylic acids / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Chlorobenzenes / Fluorobenzenes
show 14 more
Substituents
N-benzoyl-n'-phenylurea / Phenylpiperidine / 2-halobenzoic acid or derivatives / 3-halobenzoic acid or derivatives / 4-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Piperidinecarboxylic acid / Benzoic acid or derivatives / Tertiary aliphatic/aromatic amine / Benzoyl
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Vitamin binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGL
Uniprot ID
P06737
Uniprot Name
Glycogen phosphorylase, liver form
Molecular Weight
97147.82 Da
References
  1. 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 September 15, 2010 15:21 / Updated on March 01, 2020 19:57

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