+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

Identification

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Name
+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
Accession Number
DB07985
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: 352.4302
Monoisotopic: 352.189926032
Chemical Formula
C20H24N4O2
InChI Key
PVALLOSAENRPQO-INIZCTEOSA-N
InChI
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
IUPAC Name
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
SMILES
[H][C@](CCC1=CC=C(C=C1)C(N)=N)(CC(=O)OC)C1=CC=CC(=C1)C(N)=N

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444406
PubChem Substance
99444456
ChemSpider
392347
HET
IN4
PDB Entries
1az8

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 Solubility0.0197 mg/mLALOGPS
logP2.12ALOGPS
logP2.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)11.95ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.04 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity123.93 m3·mol-1ChemAxon
Polarizability38.81 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8927
Blood Brain Barrier+0.9346
Caco-2 permeable-0.6396
P-glycoprotein substrateSubstrate0.5484
P-glycoprotein inhibitor INon-inhibitor0.8887
P-glycoprotein inhibitor IINon-inhibitor0.9449
Renal organic cation transporterNon-inhibitor0.5733
CYP450 2C9 substrateNon-substrate0.6686
CYP450 2D6 substrateNon-substrate0.7987
CYP450 3A4 substrateNon-substrate0.737
CYP450 1A2 substrateNon-inhibitor0.6789
CYP450 2C9 inhibitorNon-inhibitor0.8155
CYP450 2D6 inhibitorNon-inhibitor0.8318
CYP450 2C19 inhibitorNon-inhibitor0.7819
CYP450 3A4 inhibitorNon-inhibitor0.788
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7169
Ames testNon AMES toxic0.8396
CarcinogenicityNon-carcinogens0.8306
BiodegradationNot ready biodegradable0.9547
Rat acute toxicity2.5019 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9673
hERG inhibition (predictor II)Non-inhibitor0.8413
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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
Kingdom
Organic compounds
Super Class
Lignans, neolignans and related compounds
Class
Not Available
Sub Class
Not Available
Direct Parent
Lignans, neolignans and related compounds
Alternative Parents
Linear 1,3-diarylpropanoids / Fatty acid methyl esters / Benzene and substituted derivatives / Methyl esters / Monocarboxylic acids and derivatives / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Norlignan skeleton / Linear 1,3-diarylpropanoid / Fatty acid ester / Fatty acid methyl ester / Monocyclic benzene moiety / Fatty acyl / Benzenoid / Methyl ester / Carboxylic acid ester / Amidine
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 15:27 / Updated on June 04, 2019 06:50