Identification
NameN-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
Accession NumberDB07936
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 451.5397
Monoisotopic: 451.249586822
Chemical FormulaC24H30FN7O
InChI KeyBACSZMCLZIDTIO-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentBenzamides
Alternative Parents1,2,5-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
SubstituentsBenzamide / 1,2,5-trisubstituted-imidazole / Benzoyl / N-acylpyrrolidine / Trisubstituted imidazole / Aniline or substituted anilines / Halopyrimidine / Aminopyrimidine / Aryl fluoride / Aryl halide
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:27 / Updated on June 11, 2017 21:13