CP-320626

Identification

Name
CP-320626
Accession Number
DB03383  (EXPT00907)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
CP 320626 / CP-320626
Categories
UNII
FKX709RK3Q
CAS number
186430-23-9
Weight
Average: 443.898
Monoisotopic: 443.141197529
Chemical Formula
C23H23ClFN3O3
InChI Key
YDCGVASFVACWKF-NRFANRHFSA-N
InChI
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
IUPAC Name
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILES
OC1CCN(CC1)C(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle 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
444746
PubChem Substance
46508116
ChemSpider
392583
BindingDB
35346
ChEMBL
CHEMBL99889
PDBe Ligand
CHI
PDB Entries
1c50 / 1h5u / 1lwo

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 Solubility0.0223 mg/mLALOGPS
logP2.97ALOGPS
logP2.47ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.05ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area85.43 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.56 m3·mol-1ChemAxon
Polarizability44.75 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9848
Blood Brain Barrier-0.7338
Caco-2 permeable-0.7899
P-glycoprotein substrateSubstrate0.8159
P-glycoprotein inhibitor IInhibitor0.5754
P-glycoprotein inhibitor IIInhibitor0.53
Renal organic cation transporterNon-inhibitor0.6193
CYP450 2C9 substrateNon-substrate0.8525
CYP450 2D6 substrateNon-substrate0.6394
CYP450 3A4 substrateSubstrate0.5764
CYP450 1A2 substrateNon-inhibitor0.707
CYP450 2C9 inhibitorNon-inhibitor0.6575
CYP450 2D6 inhibitorNon-inhibitor0.6573
CYP450 2C19 inhibitorInhibitor0.5443
CYP450 3A4 inhibitorNon-inhibitor0.5351
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6246
Ames testNon AMES toxic0.7276
CarcinogenicityNon-carcinogens0.9079
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6595 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7246
hERG inhibition (predictor II)Inhibitor0.8131
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-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid amides / Indolecarboxamides and derivatives / Amphetamines and derivatives / N-acylpiperidines / Indoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / Fluorobenzenes / Substituted pyrroles / Aryl chlorides
show 13 more
Substituents
N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Indolecarboxamide derivative / Indolecarboxylic acid derivative / Amphetamine or derivatives / N-acyl-piperidine / Indole or derivatives / Indole / 2-heteroaryl carboxamide / Pyrrole-2-carboxamide
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate 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
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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 June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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