N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

Identification

Generic Name
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
DrugBank Accession Number
DB07936
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 451.5397
Monoisotopic: 451.249586822
Chemical Formula
C24H30FN7O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzamides
Alternative Parents
1,2,5-trisubstituted imidazoles / Aniline and substituted anilines / N-acylpyrrolidines / Benzoyl derivatives / Aminopyrimidines and derivatives / Halopyrimidines / N-substituted imidazoles / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 9 more
Substituents
1,2,5-trisubstituted-imidazole / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BACSZMCLZIDTIO-IBGZPJMESA-N
InChI
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
IUPAC Name
N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILES
[H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C

References

General References
Not Available
PubChem Compound
16113377
PubChem Substance
99444407
ChemSpider
17270707
BindingDB
50245865
ChEMBL
CHEMBL460102
ZINC
ZINC000035261946
PDBe Ligand
I19
PDB Entries
2w17

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 Solubility0.0962 mg/mLALOGPS
logP3.23ALOGPS
logP2.53ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.76ChemAxon
pKa (Strongest Basic)8.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area79.18 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.93 m3·mol-1ChemAxon
Polarizability50.13 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9219
Caco-2 permeable-0.508
P-glycoprotein substrateSubstrate0.7221
P-glycoprotein inhibitor INon-inhibitor0.5562
P-glycoprotein inhibitor IINon-inhibitor0.7705
Renal organic cation transporterInhibitor0.5399
CYP450 2C9 substrateNon-substrate0.8431
CYP450 2D6 substrateNon-substrate0.6452
CYP450 3A4 substrateSubstrate0.7688
CYP450 1A2 substrateNon-inhibitor0.5297
CYP450 2C9 inhibitorNon-inhibitor0.8517
CYP450 2D6 inhibitorNon-inhibitor0.7713
CYP450 2C19 inhibitorNon-inhibitor0.7543
CYP450 3A4 inhibitorNon-inhibitor0.8205
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7556
Ames testNon AMES toxic0.7155
CarcinogenicityNon-carcinogens0.8713
BiodegradationNot ready biodegradable0.9963
Rat acute toxicity2.7825 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9061
hERG inhibition (predictor II)Inhibitor0.9081
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

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Details
1. Cyclin-dependent kinase 2
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 21:27 / Updated at June 12, 2020 16:52