NAV

CRA_17693

Identification

Generic Name
CRA_17693
DrugBank Accession Number
DB01741
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 460.414
Monoisotopic: 460.118297879
Chemical Formula
C24H17FN4O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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 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
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Substituents
2-phenylimidazole / 3-phenylpropanoic-acid / Amidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Biphenyl
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-(5-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-2'-fluoro-6-oxido-[1,1'-biphenyl]-3-yl)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

References

General References
Not Available
PubChem Compound
52949062
PubChem Substance
46506438
BindingDB
14342
PDBe Ligand
693
PDB Entries
1o30

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP1.13Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.05806
predicted
DeepCCS 1.0 (2019)
[M+H]+201.45363
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.36617
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51