Identification

Name
SP4160
Accession Number
DB02555  (EXPT01492)
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: 685.644
Monoisotopic: 684.270607286
Chemical Formula
C33H42Cl2N8O4
InChI Key
VCXMTWSYQSVWRK-AREMUKBSSA-N
InChI
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
IUPAC Name
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
SMILES
CC(C)C[[email protected]@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInterleukin-2Not 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
656989
PubChem Substance
46506770
ChemSpider
571220
HET
FRI
PDB Entries
1qvn

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 Solubility0.00616 mg/mLALOGPS
logP4.72ALOGPS
logP3.41ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)12.8ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area169.96 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity194.97 m3·mol-1ChemAxon
Polarizability72.99 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.5
Caco-2 permeable-0.666
P-glycoprotein substrateSubstrate0.8237
P-glycoprotein inhibitor IInhibitor0.5924
P-glycoprotein inhibitor IIInhibitor0.7631
Renal organic cation transporterInhibitor0.5231
CYP450 2C9 substrateNon-substrate0.8524
CYP450 2D6 substrateNon-substrate0.8085
CYP450 3A4 substrateSubstrate0.7779
CYP450 1A2 substrateNon-inhibitor0.8204
CYP450 2C9 inhibitorNon-inhibitor0.6484
CYP450 2D6 inhibitorNon-inhibitor0.8546
CYP450 2C19 inhibitorNon-inhibitor0.5357
CYP450 3A4 inhibitorInhibitor0.6503
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8248
Ames testNon AMES toxic0.5132
CarcinogenicityNon-carcinogens0.7175
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6710 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7331
hERG inhibition (predictor II)Inhibitor0.7774
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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Leucine and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Phenylpyrazoles / Acetanilides / N-acetylarylamines / N-acylpiperidines / Dichlorobenzenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers
show 15 more
Substituents
Leucine or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Phenylpyrazole / Acetanilide / N-acyl-piperidine / N-acetylarylamine / Anilide / Phenol ether / Phenoxy compound
show 38 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
guanidines, dichlorobenzene, D-leucine derivative, pyrazolylpiperidine (CHEBI:47418)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Kinase activator activity
Specific Function
Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimu...
Gene Name
IL2
Uniprot ID
P60568
Uniprot Name
Interleukin-2
Molecular Weight
17627.52 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 14:59