NAV

N-Cyclopentyl-N-Cyclobutylformamide

Identification

Generic Name
N-Cyclopentyl-N-Cyclobutylformamide
DrugBank Accession Number
DB04065
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 167.2481
Monoisotopic: 167.131014171
Chemical Formula
C10H17NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1ANot 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 tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
Tertiary carboxylic acid amides
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Tertiary carboxylic acid amide
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DWGVYBRKKSJLNS-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
IUPAC Name
N-cyclobutyl-N-cyclopentylformamide
SMILES
O=CN(C1CCC1)C1CCCC1

References

General References
Not Available
PubChem Compound
5287890
PubChem Substance
46506821
ChemSpider
4450171
BindingDB
50064286
ChEMBL
CHEMBL45844
PDBe Ligand
CCB
PDB Entries
1u3t

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 Solubility6.45 mg/mLALOGPS
logP2.14ALOGPS
logP1.63Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)-0.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.99 m3·mol-1Chemaxon
Polarizability19.54 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9556
Blood Brain Barrier+0.989
Caco-2 permeable+0.6298
P-glycoprotein substrateNon-substrate0.898
P-glycoprotein inhibitor INon-inhibitor0.936
P-glycoprotein inhibitor IINon-inhibitor0.9466
Renal organic cation transporterNon-inhibitor0.7326
CYP450 2C9 substrateNon-substrate0.8327
CYP450 2D6 substrateNon-substrate0.7907
CYP450 3A4 substrateNon-substrate0.625
CYP450 1A2 substrateNon-inhibitor0.7321
CYP450 2C9 inhibitorNon-inhibitor0.8359
CYP450 2D6 inhibitorNon-inhibitor0.9566
CYP450 2C19 inhibitorNon-inhibitor0.6583
CYP450 3A4 inhibitorNon-inhibitor0.9387
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7774
Ames testNon AMES toxic0.9108
CarcinogenicityNon-carcinogens0.7274
BiodegradationReady biodegradable0.717
Rat acute toxicity1.9138 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.941
hERG inhibition (predictor II)Non-inhibitor0.9491
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0aor-9400000000-f9722030a965d62376a2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-a0bc93b9d471f7dbde1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-7ed028f6a8c5258e6807
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-9100000000-573679e08597702dcda9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4900000000-ad0a2b39c568873d3bc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b2334846242013408685
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apj-9000000000-63f81d54f33d566ba7a7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.89482
predicted
DeepCCS 1.0 (2019)
[M+H]+143.50774
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.35204
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1A
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1A
Uniprot ID
P07327
Uniprot Name
Alcohol dehydrogenase 1A
Molecular Weight
39858.37 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52