Identification

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Name
SP2456
Accession Number
DB03957  (EXPT01488)
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: 534.481
Monoisotopic: 533.207278749
Chemical Formula
C25H33Cl2N7O2
InChI Key
SSSXBBASYYVGCI-HSZRJFAPSA-N
InChI
InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
IUPAC Name
(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanimidic acid
SMILES
[H][C@@](NC(N)=N)(C1CCCCC1)C(O)=NCC(=O)N1CCC(CC1)C1=CC(=NN1)C1=C(Cl)C(Cl)=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInterleukin-2Not 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447945
PubChem Substance
46508945
ChemSpider
394894
BindingDB
50148008
ChEMBL
CHEMBL106187
HET
FRB
PDB Entries
1pw6

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 Solubility0.00846 mg/mLALOGPS
logP3.79ALOGPS
logP2.21ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)5.88ChemAxon
pKa (Strongest Basic)11.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area143.48 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity151.95 m3·mol-1ChemAxon
Polarizability56.28 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9934
Blood Brain Barrier+0.6497
Caco-2 permeable-0.6655
P-glycoprotein substrateSubstrate0.6873
P-glycoprotein inhibitor INon-inhibitor0.5213
P-glycoprotein inhibitor IINon-inhibitor0.9503
Renal organic cation transporterInhibitor0.6646
CYP450 2C9 substrateNon-substrate0.8689
CYP450 2D6 substrateNon-substrate0.8059
CYP450 3A4 substrateSubstrate0.5462
CYP450 1A2 substrateNon-inhibitor0.7592
CYP450 2C9 inhibitorNon-inhibitor0.7201
CYP450 2D6 inhibitorNon-inhibitor0.7591
CYP450 2C19 inhibitorNon-inhibitor0.5365
CYP450 3A4 inhibitorNon-inhibitor0.5908
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7256
Ames testNon AMES toxic0.6088
CarcinogenicityNon-carcinogens0.7755
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6648 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5934
hERG inhibition (predictor II)Inhibitor0.7866
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 / Phenylpyrazoles / N-acylpiperidines / Dichlorobenzenes / Aryl chlorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds
show 7 more
Substituents
N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Phenylpyrazole / N-acyl-piperidine / 1,2-dichlorobenzene / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
guanidines, dichlorobenzene, pyrazolylpiperidine (CHEBI:47416)

Targets

Kind
Protein
Organism
Humans
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 June 04, 2019 05:58