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

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Identification

Generic Name
6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
DrugBank Accession Number
DB06866
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 396.4794
Monoisotopic: 396.204907394
Chemical Formula
C23H28N2O4
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
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
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
Affected organisms
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][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]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

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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)4.2Chemaxon
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/MSsplash10-0f7k-0019000000-7c8aef9edd56885e318b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-68354b02f3127bd25d0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7k-0219000000-ed186ddde4852b70c623
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l2-0009000000-246cdc0c3bcceef06a68
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0198000000-4ce04e72374dcc8adb50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-007o-3059000000-3d6f5d7512f198422ecb
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]-198.30548
predicted
DeepCCS 1.0 (2019)
[M+H]+200.38441
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.29695
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
Calcium ion binding
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