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

Identification

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Name
N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide
Accession Number
DB07048
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 338.465
Monoisotopic: 338.166413398
Chemical Formula
C17H26N2O3S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
23653514
PubChem Substance
99443519
ChemSpider
25058031
HET
3CC
PDB Entries
2qo8

Clinical Trials

Clinical Trials
Not Available

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)0.61ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Indane / Fatty amide / N-acyl-amine / Organosulfonic acid amide / Fatty acyl / Aminosulfonyl compound / Sulfonyl / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Carboxamide group
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 04, 2019 06:33