6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

Identification

Name
6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Accession Number
DB06866
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 396.4794
Monoisotopic: 396.204907394
Chemical Formula
C23H28N2O4
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
Phenoxy compounds / Anisoles / Methoxybenzenes / Medium-chain fatty acids / Alkyl aryl ethers / Amino fatty acids / Hydroxy fatty acids / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxamidines
show 6 more
Substituents
Alcohol / Alkyl aryl ether / Amidine / Amino fatty acid / Anisole / Aromatic homopolycyclic compound / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine
show 20 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NMOUMGFCBOWPAB-RZUBCFFCSA-N
InChI
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
SMILES
[H][[email protected]](CCCCC(N)=N)(C(O)=O)[[email protected]@]1([H])C2=C(C[[email protected]]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1

References

General References
Not Available
PubChem Compound
5496862
PubChem Substance
99443337
ChemSpider
4593542
ZINC
ZINC000033922526
PDBe Ligand
167
PDB Entries
1qj6

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 Solubility0.0106 mg/mLALOGPS
logP2.34ALOGPS
logP1.19ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.5ChemAxon
pKa (Strongest Basic)12.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.63 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity122.01 m3·mol-1ChemAxon
Polarizability44.84 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9432
Blood Brain Barrier+0.5349
Caco-2 permeable-0.6992
P-glycoprotein substrateSubstrate0.7401
P-glycoprotein inhibitor INon-inhibitor0.9297
P-glycoprotein inhibitor IINon-inhibitor0.8686
Renal organic cation transporterNon-inhibitor0.6256
CYP450 2C9 substrateNon-substrate0.6394
CYP450 2D6 substrateNon-substrate0.7587
CYP450 3A4 substrateSubstrate0.5322
CYP450 1A2 substrateNon-inhibitor0.5778
CYP450 2C9 inhibitorNon-inhibitor0.7406
CYP450 2D6 inhibitorNon-inhibitor0.8083
CYP450 2C19 inhibitorNon-inhibitor0.6307
CYP450 3A4 inhibitorInhibitor0.5433
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5495
Ames testNon AMES toxic0.6361
CarcinogenicityNon-carcinogens0.9215
BiodegradationNot ready biodegradable0.964
Rat acute toxicity2.7358 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9664
hERG inhibition (predictor II)Non-inhibitor0.6506
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/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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 15:17 / Updated on June 12, 2020 10:52

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