NAV

6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

Identification

Generic Name
6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
DrugBank Accession Number
DB06865
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 382.4528
Monoisotopic: 382.18925733
Chemical Formula
C22H26N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Medium-chain fatty acids / Hydroxy fatty acids / Amino fatty acids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidamides / Carboxamidines
show 4 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alcohol / Amidine / Amino fatty acid / Aromatic homopolycyclic compound / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid amidine / Carboxylic acid derivative
show 16 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
ZSRRBAKATXAISL-LMNJBCLMSA-N
InChI
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
IUPAC Name
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid
SMILES
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=CC(=C2)C1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
448123
PubChem Substance
99443336
ChemSpider
395027
ZINC
ZINC000006536377
PDBe Ligand
166
PDB Entries
1qj1

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0332 mg/mLALOGPS
logP2.12ALOGPS
logP1.05Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.22Chemaxon
pKa (Strongest Basic)12.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area127.63 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity117.52 m3·mol-1Chemaxon
Polarizability42.4 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9615
Blood Brain Barrier+0.7061
Caco-2 permeable-0.7346
P-glycoprotein substrateSubstrate0.6257
P-glycoprotein inhibitor INon-inhibitor0.9701
P-glycoprotein inhibitor IINon-inhibitor0.9483
Renal organic cation transporterNon-inhibitor0.6537
CYP450 2C9 substrateNon-substrate0.6995
CYP450 2D6 substrateNon-substrate0.7886
CYP450 3A4 substrateNon-substrate0.5678
CYP450 1A2 substrateNon-inhibitor0.6244
CYP450 2C9 inhibitorNon-inhibitor0.8349
CYP450 2D6 inhibitorNon-inhibitor0.8141
CYP450 2C19 inhibitorNon-inhibitor0.7335
CYP450 3A4 inhibitorNon-inhibitor0.6661
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7543
Ames testNon AMES toxic0.6864
CarcinogenicityNon-carcinogens0.91
BiodegradationNot ready biodegradable0.9456
Rat acute toxicity2.7132 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9698
hERG inhibition (predictor II)Non-inhibitor0.7665
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/MSsplash10-00lr-0019000000-756d70de4b6dddcf21cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-737dbbe905cb04bec68f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-5c09beb04f6ea4e04b7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0319000000-ec6e0c45aa3fe51cb163
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-8932000000-3b6117385a0713b73807
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-0955000000-f313aa4be095bcf7dfc4
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]-194.95311
predicted
DeepCCS 1.0 (2019)
[M+H]+197.25583
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.16835
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
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. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52