CRA_17693

Identification

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Name
CRA_17693
Accession Number
DB01741  (EXPT00281)
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: 460.414
Monoisotopic: 460.118297879
Chemical Formula
C24H17FN4O5
InChI Key
XCOFROALSAFROV-CQSZACIVSA-L
InChI
InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1
IUPAC Name
(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-fluorophenyl)-4-oxidophenyl)butanedioate
SMILES
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(=CC(=C1[O-])C1=C(F)C=CC=C1)[C@@H](CC([O-])=O)C([O-])=O

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
52949062
PubChem Substance
46506438
BindingDB
14342
HET
693
PDB Entries
1o30

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 Solubility0.00623 mg/mLALOGPS
logP1.43ALOGPS
logP1.18ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area183.61 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity174.25 m3·mol-1ChemAxon
Polarizability45.86 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8247
Blood Brain Barrier+0.8929
Caco-2 permeable-0.6335
P-glycoprotein substrateNon-substrate0.5506
P-glycoprotein inhibitor INon-inhibitor0.9235
P-glycoprotein inhibitor IINon-inhibitor0.9087
Renal organic cation transporterNon-inhibitor0.7901
CYP450 2C9 substrateNon-substrate0.837
CYP450 2D6 substrateNon-substrate0.8221
CYP450 3A4 substrateNon-substrate0.6722
CYP450 1A2 substrateInhibitor0.5808
CYP450 2C9 inhibitorNon-inhibitor0.6415
CYP450 2D6 inhibitorNon-inhibitor0.7849
CYP450 2C19 inhibitorNon-inhibitor0.6099
CYP450 3A4 inhibitorNon-inhibitor0.8771
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7045
Ames testNon AMES toxic0.6439
CarcinogenicityNon-carcinogens0.8437
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5246 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9806
hERG inhibition (predictor II)Non-inhibitor0.8674
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 / Phenoxides / Fluorobenzenes / Aryl fluorides / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Carboxylic acid salts / Azacyclic compounds
show 10 more
Substituents
Phenylbenzimidazole / Biphenyl / 3-phenylpropanoic-acid / 2-phenylimidazole / Fluorobenzene / Halobenzene / Phenoxide / Aryl fluoride / Aryl halide / Monocyclic benzene moiety
show 25 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 June 04, 2019 05:22