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Identification
Name(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
Accession NumberDB08756
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 247.336
Monoisotopic: 247.168462309
Chemical FormulaC14H21N3O
InChI KeyIYOZTVGMEWJPKR-IJLUTSLNSA-N
InChI
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
IUPAC Name
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
SMILES
[H][C@](C)(N)[C@@]1([H])CC[C@@]([H])(CC1)C(=O)NC1=CC=NC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassAminopyridines and Derivatives
Direct parentAminopyridines and Derivatives
Alternative parentsSecondary Carboxylic Acid Amides; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentscarboxamide group; secondary carboxylic acid amide; carboxylic acid; polyamine; enolate; carboxylic acid derivative; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9586
Blood Brain Barrier + 0.9868
Caco-2 permeable + 0.5431
P-glycoprotein substrate Non-substrate 0.573
P-glycoprotein inhibitor I Non-inhibitor 0.9177
P-glycoprotein inhibitor II Non-inhibitor 0.9131
Renal organic cation transporter Non-inhibitor 0.7484
CYP450 2C9 substrate Non-substrate 0.8099
CYP450 2D6 substrate Non-substrate 0.8875
CYP450 3A4 substrate Non-substrate 0.6311
CYP450 1A2 substrate Non-inhibitor 0.9046
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.925
CYP450 2C19 substrate Non-inhibitor 0.9026
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6917
Ames test Non AMES toxic 0.7755
Carcinogenicity Non-carcinogens 0.9199
Biodegradation Not ready biodegradable 0.9765
Rat acute toxicity 2.3281 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9877
hERG inhibition (predictor II) Non-inhibitor 0.5305
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.52e-01 g/lALOGPS
logP1ALOGPS
logP1.34ChemAxon
logS-2.6ALOGPS
pKa (strongest acidic)13.44ChemAxon
pKa (strongest basic)10.45ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area68.01ChemAxon
rotatable bond count3ChemAxon
refractivity72.44ChemAxon
polarizability27.83ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChemSpider20016532
HETY27
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 Details

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

2. cAMP-dependent protein kinase inhibitor alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase inhibitor alpha P61925 Details

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

3. Rho-associated protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Rho-associated protein kinase 1 Q13464 Details

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

4. Rho-associated protein kinase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Rho-associated protein kinase 2 O75116 Details

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

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Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:10