CRA_17312

Identification

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Name
CRA_17312
Accession Number
DB02084  (EXPT00149)
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: 472.4495
Monoisotopic: 472.138284392
Chemical Formula
C25H20N4O6
InChI Key
HVNXYZZCSQONQC-OAHLLOKOSA-L
InChI
InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1
IUPAC Name
(3R)-3-[3-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-methoxyphenyl)-4-oxidophenyl]-3-carboxypropanoate
SMILES
[H][C@](CC([O-])=O)(C(O)=O)C1=CC(=C([O-])C(=C1)C1=NC2=C(N1)C=C(C=C2)C(N)=N)C1=CC=CC=C1OC

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
131704188
PubChem Substance
46506094
BindingDB
14341
HET
312
PDB Entries
1o2z

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 Solubility0.0118 mg/mLALOGPS
logP2.28ALOGPS
logP0.78ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.86ChemAxon
pKa (Strongest Basic)11.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area188.27 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity168.86 m3·mol-1ChemAxon
Polarizability48.61 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7245
Blood Brain Barrier+0.7216
Caco-2 permeable-0.6695
P-glycoprotein substrateSubstrate0.5677
P-glycoprotein inhibitor INon-inhibitor0.8995
P-glycoprotein inhibitor IINon-inhibitor0.7179
Renal organic cation transporterNon-inhibitor0.7408
CYP450 2C9 substrateNon-substrate0.7503
CYP450 2D6 substrateNon-substrate0.8146
CYP450 3A4 substrateNon-substrate0.6135
CYP450 1A2 substrateInhibitor0.6068
CYP450 2C9 inhibitorNon-inhibitor0.7086
CYP450 2D6 inhibitorNon-inhibitor0.8325
CYP450 2C19 inhibitorNon-inhibitor0.5908
CYP450 3A4 inhibitorNon-inhibitor0.7473
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5701
Ames testAMES toxic0.509
CarcinogenicityNon-carcinogens0.8859
BiodegradationNot ready biodegradable0.9884
Rat acute toxicity2.4780 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9737
hERG inhibition (predictor II)Non-inhibitor0.8268
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 phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Phenylbenzimidazoles
Direct Parent
Phenylbenzimidazoles
Alternative Parents
Biphenyls and derivatives / Phenylpropanoic acids / Phenylimidazoles / Phenoxy compounds / Anisoles / Methoxybenzenes / Phenoxides / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Heteroaromatic compounds
show 9 more
Substituents
Phenylbenzimidazole / Biphenyl / 2-phenylimidazole / 3-phenylpropanoic-acid / Anisole / Phenol ether / Phenoxy compound / Methoxybenzene / Alkyl aryl ether / Phenoxide
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Trypsin-1
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on August 02, 2019 06:59