(2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide

Identification

Generic Name
(2S)-N-[(3E)-5-Cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]propanamide
DrugBank Accession Number
DB07137
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 337.3758
Monoisotopic: 337.153874877
Chemical Formula
C18H19N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHumans
UCyclin-dependent kinase 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

Adverse Effects
Adverseeffects
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Toxicity

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

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JPAWNIKVRIVDBT-NABPABCNSA-N
InChI
InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1
IUPAC Name
(2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
SMILES
C[C@H](C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCNC1=O

References

General References
Not Available
PubChem Compound
9601217
PubChem Substance
99443608
ChemSpider
26325626
ZINC
ZINC000103527600
PDBe Ligand
529
PDB Entries
2bpm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.111 mg/mLALOGPS
logP2.24ALOGPS
logP0.97ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.49 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.14 m3·mol-1ChemAxon
Polarizability35.73 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9834
Caco-2 permeable-0.5375
P-glycoprotein substrateSubstrate0.5999
P-glycoprotein inhibitor INon-inhibitor0.675
P-glycoprotein inhibitor IINon-inhibitor0.9362
Renal organic cation transporterNon-inhibitor0.6697
CYP450 2C9 substrateNon-substrate0.6436
CYP450 2D6 substrateNon-substrate0.7967
CYP450 3A4 substrateSubstrate0.5347
CYP450 1A2 substrateNon-inhibitor0.5476
CYP450 2C9 inhibitorNon-inhibitor0.7055
CYP450 2D6 inhibitorNon-inhibitor0.87
CYP450 2C19 inhibitorNon-inhibitor0.6336
CYP450 3A4 inhibitorNon-inhibitor0.8768
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.735
Ames testAMES toxic0.5646
CarcinogenicityNon-carcinogens0.8139
BiodegradationNot ready biodegradable0.9596
Rat acute toxicity2.4825 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6507
hERG inhibition (predictor II)Non-inhibitor0.8077
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name
CCNA2
Uniprot ID
P20248
Uniprot Name
Cyclin-A2
Molecular Weight
48550.365 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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52