3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER

Identification

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Name
3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
Accession Number
DB07639
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: 433.5426
Monoisotopic: 433.236541873
Chemical Formula
C26H31N3O3
InChI Key
LOYXUXZQQVEADT-UHFFFAOYSA-N
InChI
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3
IUPAC Name
ethyl 3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-(pyrrolidin-3-yloxy)phenyl]propanoate
SMILES
CCOC(=O)C(CC1=CC2=C(C=C1)C=CC(=C2)C(N)N)C1=CC=C(OC2CCNC2)C=C1

Pharmacology

Indication
Not Available
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
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

References

General References
Not Available
External Links
PubChem Compound
75243795
PubChem Substance
99444110
ChemSpider
64873352
HET
DCH
PDB Entries
1uvu

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 Solubility0.000764 mg/mLALOGPS
logP2.87ALOGPS
logP3.31ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.6 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity125.52 m3·mol-1ChemAxon
Polarizability49.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8474
Caco-2 permeable-0.648
P-glycoprotein substrateSubstrate0.8794
P-glycoprotein inhibitor INon-inhibitor0.8428
P-glycoprotein inhibitor IINon-inhibitor0.9195
Renal organic cation transporterNon-inhibitor0.5272
CYP450 2C9 substrateNon-substrate0.7686
CYP450 2D6 substrateNon-substrate0.63
CYP450 3A4 substrateNon-substrate0.6244
CYP450 1A2 substrateNon-inhibitor0.5202
CYP450 2C9 inhibitorNon-inhibitor0.7932
CYP450 2D6 inhibitorNon-inhibitor0.7105
CYP450 2C19 inhibitorNon-inhibitor0.5973
CYP450 3A4 inhibitorNon-inhibitor0.828
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5187
Ames testNon AMES toxic0.7555
CarcinogenicityNon-carcinogens0.9387
BiodegradationNot ready biodegradable0.7512
Rat acute toxicity2.5753 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7378
hERG inhibition (predictor II)Inhibitor0.6147
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Naphthalenes / Phenoxy compounds / Phenol ethers / Fatty acid esters / Alkyl aryl ethers / Pyrrolidines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkylamines
show 4 more
Substituents
Stilbene / Naphthalene / Phenoxy compound / Phenol ether / Alkyl aryl ether / Fatty acid ester / Monocyclic benzene moiety / Fatty acyl / Benzenoid / Pyrrolidine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 15:24 / Updated on December 02, 2019 07:50