NAV

2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

Identification

Generic Name
2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
DrugBank Accession Number
DB07322
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 331.386
Monoisotopic: 331.087828727
Chemical Formula
C17H17NO4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 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 naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Tetralins / Sulfanilides / Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Vinylogous amides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds
show 4 more
Substituents
1-naphthalenecarboxylic acid / Aminosulfonyl compound / Aromatic homopolycyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety
show 14 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RRXVUYHFDBLTEL-UHFFFAOYSA-N
InChI
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
IUPAC Name
2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILES
OC(=O)C1=C2CCCCC2=CC=C1NS(=O)(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
6102685
PubChem Substance
99443793
ChemSpider
4810209
BindingDB
17478
ChEMBL
CHEMBL380394
ZINC
ZINC000014964415
PDBe Ligand
A75
PDB Entries
1yw8

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 Solubility0.0282 mg/mLALOGPS
logP3.03ALOGPS
logP3.57Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.07Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.47 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity87.63 m3·mol-1Chemaxon
Polarizability34.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8938
Blood Brain Barrier+0.5
Caco-2 permeable-0.61
P-glycoprotein substrateNon-substrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.9209
P-glycoprotein inhibitor IINon-inhibitor0.6846
Renal organic cation transporterNon-inhibitor0.9172
CYP450 2C9 substrateNon-substrate0.5838
CYP450 2D6 substrateNon-substrate0.847
CYP450 3A4 substrateNon-substrate0.6789
CYP450 1A2 substrateNon-inhibitor0.5218
CYP450 2C9 inhibitorNon-inhibitor0.6294
CYP450 2D6 inhibitorNon-inhibitor0.9226
CYP450 2C19 inhibitorNon-inhibitor0.5709
CYP450 3A4 inhibitorNon-inhibitor0.8327
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7568
Ames testNon AMES toxic0.709
CarcinogenicityNon-carcinogens0.8255
BiodegradationNot ready biodegradable0.9856
Rat acute toxicity2.2427 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8889
hERG inhibition (predictor II)Non-inhibitor0.7112
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-0f860629a794f93f413a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0069000000-d7ca1eb7dd252dfe1e32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qc-0509000000-261fae95fadd8ea4715b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0925000000-5858d39db1cf23598d7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-6901000000-ed389b2f363c265f4afa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1910000000-8b22fbb5809d62d0ae30
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]-171.60771
predicted
DeepCCS 1.0 (2019)
[M+H]+173.98924
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.62755
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Cotranslationally 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...
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 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 21:20 / Updated at June 12, 2020 16:52