NAV

5-(2-chlorophenyl)furan-2-carbohydrazide

Identification

Generic Name
5-(2-chlorophenyl)furan-2-carbohydrazide
DrugBank Accession Number
DB08757
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 236.654
Monoisotopic: 236.035255249
Chemical Formula
C11H9ClN2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia coli (strain K12)
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 furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Furoic acid and derivatives
Direct Parent
Furoic acid and derivatives
Alternative Parents
Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Carboxylic acid hydrazides / Oxacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organochlorides / Organic oxides
show 1 more
Substituents
Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Carboxylic acid derivative / Carboxylic acid hydrazide / Chlorobenzene / Furoic acid or derivatives / Halobenzene / Heteroaromatic compound
show 11 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
XQMRHWSGTVEDFG-UHFFFAOYSA-N
InChI
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
IUPAC Name
5-(2-chlorophenyl)furan-2-carbohydrazide
SMILES
NNC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

References

General References
Not Available
PubChem Compound
4697633
PubChem Substance
99445228
ChemSpider
3885185
BindingDB
50175425
ChEMBL
CHEMBL200849
ZINC
ZINC000004387691
PDBe Ligand
YE6
PDB Entries
2p99 / 2p9a

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 Solubility0.0769 mg/mLALOGPS
logP2.33ALOGPS
logP1.76Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.31Chemaxon
pKa (Strongest Basic)2.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area68.26 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity61.83 m3·mol-1Chemaxon
Polarizability23.05 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9782
Caco-2 permeable+0.5075
P-glycoprotein substrateNon-substrate0.8802
P-glycoprotein inhibitor INon-inhibitor0.8874
P-glycoprotein inhibitor IINon-inhibitor0.9347
Renal organic cation transporterNon-inhibitor0.9044
CYP450 2C9 substrateNon-substrate0.8661
CYP450 2D6 substrateNon-substrate0.8522
CYP450 3A4 substrateNon-substrate0.6127
CYP450 1A2 substrateInhibitor0.7691
CYP450 2C9 inhibitorNon-inhibitor0.8133
CYP450 2D6 inhibitorNon-inhibitor0.9155
CYP450 2C19 inhibitorInhibitor0.5465
CYP450 3A4 inhibitorNon-inhibitor0.8662
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5542
Ames testAMES toxic0.5222
CarcinogenicityNon-carcinogens0.5671
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.3952 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9895
hERG inhibition (predictor II)Non-inhibitor0.8592
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-MSsplash10-0pba-1970000000-7f6aa2418937d0e5f21d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ef14666d71bb04b12bb8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4920000000-316792215e8a68a3afcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1090000000-5244e35304ff833315da
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-7910000000-48570987871848064b60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gw1-0910000000-39697fe26ffa59559e2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8900000000-86c1d89dea328d350247
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]-145.06566
predicted
DeepCCS 1.0 (2019)
[M+H]+147.46123
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.37373
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metalloaminopeptidase activity
Specific Function
Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
Gene Name
map
Uniprot ID
P0AE18
Uniprot Name
Methionine aminopeptidase
Molecular Weight
29330.585 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 21:34 / Updated at June 12, 2020 16:52