NAV

4-Sulfonamide-[1-(4-Aminobutane)]Benzamide

Identification

Generic Name
4-Sulfonamide-[1-(4-Aminobutane)]Benzamide
DrugBank Accession Number
DB03697
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.336
Monoisotopic: 271.099062115
Chemical Formula
C11H17N3O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds / Benzamides / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organic oxides
show 2 more
Substituents
Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZDYFRIZTYRFPJC-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)
IUPAC Name
N-(4-aminobutyl)-4-sulfamoylbenzamide
SMILES
NCCCCNC(=O)C1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
1758
PubChem Substance
46507090
ChemSpider
1694
ChEMBL
CHEMBL331282
PDBe Ligand
SAB
PDB Entries
1okm

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 Solubility1.67 mg/mLALOGPS
logP-0.14ALOGPS
logP-1.1Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.23Chemaxon
pKa (Strongest Basic)9.63Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area115.28 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity69.65 m3·mol-1Chemaxon
Polarizability28.61 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9897
Blood Brain Barrier+0.9706
Caco-2 permeable-0.683
P-glycoprotein substrateNon-substrate0.6552
P-glycoprotein inhibitor INon-inhibitor0.9483
P-glycoprotein inhibitor IINon-inhibitor0.9138
Renal organic cation transporterNon-inhibitor0.8343
CYP450 2C9 substrateNon-substrate0.7445
CYP450 2D6 substrateNon-substrate0.8569
CYP450 3A4 substrateNon-substrate0.7352
CYP450 1A2 substrateNon-inhibitor0.8838
CYP450 2C9 inhibitorNon-inhibitor0.6777
CYP450 2D6 inhibitorNon-inhibitor0.8753
CYP450 2C19 inhibitorNon-inhibitor0.8619
CYP450 3A4 inhibitorNon-inhibitor0.8421
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7088
Ames testNon AMES toxic0.7902
CarcinogenicityNon-carcinogens0.8703
BiodegradationNot ready biodegradable0.8438
Rat acute toxicity2.0524 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9692
hERG inhibition (predictor II)Non-inhibitor0.9117
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-MSsplash10-001i-4910000000-40e58c491a48ab63d553
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0090000000-97ef52cbc727b1888bd2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-715ee360051e30e9c000
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3390000000-e3b14c723b865fd6b361
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0950000000-9f7be6ab84d8853dec13
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9600000000-d9dcea6482d9979a00bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-1001a8b43fdcbcde5786
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]-162.76164
predicted
DeepCCS 1.0 (2019)
[M+H]+165.11966
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.21294
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52