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Identification
Name4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
Accession NumberDB07320
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 401.5008
Monoisotopic: 401.210327123
Chemical FormulaC25H27N3O2
InChI KeyInChIKey=MEDLHZCDTXWLOC-SGNKCFNYSA-N
InChI
InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
IUPAC Name
4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
SMILES
[H][C@]1(C)CC[C@@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O
Taxonomy
ClassificationNot classified
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9184
Caco-2 permeable-0.6683
P-glycoprotein substrateSubstrate0.5955
P-glycoprotein inhibitor INon-inhibitor0.8825
P-glycoprotein inhibitor IIInhibitor0.5387
Renal organic cation transporterNon-inhibitor0.6803
CYP450 2C9 substrateNon-substrate0.7468
CYP450 2D6 substrateNon-substrate0.7396
CYP450 3A4 substrateNon-substrate0.6178
CYP450 1A2 substrateInhibitor0.5125
CYP450 2C9 inhibitorNon-inhibitor0.5865
CYP450 2D6 inhibitorNon-inhibitor0.781
CYP450 2C19 inhibitorNon-inhibitor0.5601
CYP450 3A4 inhibitorNon-inhibitor0.8102
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6692
Ames testNon AMES toxic0.6793
CarcinogenicityNon-carcinogens0.8013
BiodegradationNot ready biodegradable0.9936
Rat acute toxicity2.5779 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9384
hERG inhibition (predictor II)Non-inhibitor0.5943
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00281 mg/mLALOGPS
logP4.28ALOGPS
logP2.82ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.01 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.27 m3·mol-1ChemAxon
Polarizability47.56 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the ...
Gene Name:
CHEK1
Uniprot ID:
O14757
Molecular Weight:
54433.115 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 ]
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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06