NAV

N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide

Identification

Generic Name
N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide
DrugBank Accession Number
DB07048
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 338.465
Monoisotopic: 338.166413398
Chemical Formula
C17H26N2O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Indanes
Sub Class
Not Available
Direct Parent
Indanes
Alternative Parents
Organosulfonamides / N-acyl amines / Aminosulfonyl compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aminosulfonyl compound / Aromatic homopolycyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide / Hydrocarbon derivative / Indane / N-acyl-amine
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XBYJCVDSFWJBSM-OAHLLOKOSA-N
InChI
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
IUPAC Name
2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide
SMILES
[H][C@]1(CC2=C(C1)C=C(C=C2)S(N)(=O)=O)NC(=O)C(CCC)CCC

References

General References
Not Available
PubChem Compound
23653514
PubChem Substance
99443519
ChemSpider
25058031
ZINC
ZINC000013686386
PDBe Ligand
3CC
PDB Entries
2qo8

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 Solubility0.0237 mg/mLALOGPS
logP2.97ALOGPS
logP2.93Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.19Chemaxon
pKa (Strongest Basic)-0.48Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity91.47 m3·mol-1Chemaxon
Polarizability37.63 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+0.9674
Caco-2 permeable-0.6375
P-glycoprotein substrateNon-substrate0.6384
P-glycoprotein inhibitor INon-inhibitor0.9139
P-glycoprotein inhibitor IINon-inhibitor0.7504
Renal organic cation transporterNon-inhibitor0.9267
CYP450 2C9 substrateNon-substrate0.7288
CYP450 2D6 substrateNon-substrate0.8486
CYP450 3A4 substrateNon-substrate0.6199
CYP450 1A2 substrateNon-inhibitor0.7224
CYP450 2C9 inhibitorNon-inhibitor0.8695
CYP450 2D6 inhibitorNon-inhibitor0.8974
CYP450 2C19 inhibitorNon-inhibitor0.7305
CYP450 3A4 inhibitorNon-inhibitor0.8661
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5616
Ames testNon AMES toxic0.752
CarcinogenicityNon-carcinogens0.8344
BiodegradationNot ready biodegradable0.9221
Rat acute toxicity2.3294 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9858
hERG inhibition (predictor II)Non-inhibitor0.8722
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-MSsplash10-0a4i-2491000000-62a874806f7fbda98a7b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0039000000-be22dafa093a99f2a244
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0059000000-a6f4f40629fe9954990c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03la-2495000000-e206affd47b69059d1bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1096000000-0e0801d1ab73542da882
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-5491000000-c30e6b2cc9d9303321b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9370000000-38ca3b6b136daf2d8261
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]-175.84035
predicted
DeepCCS 1.0 (2019)
[M+H]+178.19835
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.08603
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. 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 21:18 / Updated at June 12, 2020 16:52