NAV

(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID

Identification

Generic Name
(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID
DrugBank Accession Number
DB07958
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 274.315
Monoisotopic: 274.131742452
Chemical Formula
C15H18N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGroup IIE secretory phospholipase A2Not 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indolyl carboxylic acids and derivatives
Alternative Parents
Indoles / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Primary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OMLOGGCSARAIGZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
IUPAC Name
2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid
SMILES
CCCC1=CC2=C(NC(CC(N)=O)=C2)C(CC(O)=O)=C1

References

General References
Not Available
PubChem Compound
447739
PubChem Substance
99444429
ChemSpider
394751
ZINC
ZINC000002047480
PDBe Ligand
IDA
PDB Entries
1oxl

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 Solubility0.0502 mg/mLALOGPS
logP1.77ALOGPS
logP1.86Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.6Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area96.18 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity75.7 m3·mol-1Chemaxon
Polarizability29.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.794
Caco-2 permeable-0.71
P-glycoprotein substrateNon-substrate0.6317
P-glycoprotein inhibitor INon-inhibitor0.9549
P-glycoprotein inhibitor IINon-inhibitor0.9549
Renal organic cation transporterNon-inhibitor0.9185
CYP450 2C9 substrateNon-substrate0.8382
CYP450 2D6 substrateNon-substrate0.8106
CYP450 3A4 substrateNon-substrate0.6779
CYP450 1A2 substrateNon-inhibitor0.7971
CYP450 2C9 inhibitorNon-inhibitor0.8991
CYP450 2D6 inhibitorNon-inhibitor0.9479
CYP450 2C19 inhibitorNon-inhibitor0.9174
CYP450 3A4 inhibitorNon-inhibitor0.8028
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8566
Ames testNon AMES toxic0.8378
CarcinogenicityNon-carcinogens0.9132
BiodegradationNot ready biodegradable0.8269
Rat acute toxicity2.0242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9923
hERG inhibition (predictor II)Non-inhibitor0.9296
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-MSsplash10-056v-3290000000-e5a17bb5c3252593475c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0090000000-5f788c4e1f96f0141f80
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0190000000-d38bea9c39107c68a3c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-dffe36730d8a101f867b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0690000000-b128c99685372e8c0ff1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kmi-0920000000-525757139287d75179fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-5790000000-2c730907f32755d7d394
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]-171.12105
predicted
DeepCCS 1.0 (2019)
[M+H]+173.47905
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.57217
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Group IIE secretory phospholipase A2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phospholipase a2 activity
Specific Function
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name
PLA2G2E
Uniprot ID
Q9NZK7
Uniprot Name
Group IIE secretory phospholipase A2
Molecular Weight
15988.525 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 21:27 / Updated at June 12, 2020 16:52