NAV

CRA_9076

Identification

Generic Name
CRA_9076
DrugBank Accession Number
DB04215
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 344.206
Monoisotopic: 343.032024732
Chemical Formula
C16H14BrN3O
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 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
2-phenylindoles
Alternative Parents
Phenylpyrroles / Para cresols / O-bromophenols / Toluenes / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds
show 4 more
Substituents
2-bromophenol / 2-halophenol / 2-phenylindole / 2-phenylpyrrole / Amidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid
show 19 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
BVTBOJXEAPSOEB-UHFFFAOYSA-N
InChI
InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate
SMILES
CC1=CC(Br)=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+]

References

General References
Not Available
PubChem Compound
447508
PubChem Substance
46507467
ChemSpider
394577
BindingDB
50101873
ChEMBL
CHEMBL48608
ZINC
ZINC000033359893
PDBe Ligand
907
PDB Entries
1o3h / 1o3i

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 Solubility0.00141 mg/mLALOGPS
logP1.21ALOGPS
logP3.21Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)8.19Chemaxon
pKa (Strongest Basic)11.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity109.83 m3·mol-1Chemaxon
Polarizability33.56 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9928
Blood Brain Barrier+0.9545
Caco-2 permeable-0.5997
P-glycoprotein substrateNon-substrate0.6045
P-glycoprotein inhibitor INon-inhibitor0.9276
P-glycoprotein inhibitor IINon-inhibitor0.6565
Renal organic cation transporterNon-inhibitor0.6466
CYP450 2C9 substrateNon-substrate0.7113
CYP450 2D6 substrateNon-substrate0.786
CYP450 3A4 substrateNon-substrate0.6112
CYP450 1A2 substrateInhibitor0.833
CYP450 2C9 inhibitorInhibitor0.5978
CYP450 2D6 inhibitorNon-inhibitor0.5225
CYP450 2C19 inhibitorInhibitor0.6782
CYP450 3A4 inhibitorNon-inhibitor0.5231
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7965
Ames testNon AMES toxic0.5591
CarcinogenicityNon-carcinogens0.8784
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6763 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9598
hERG inhibition (predictor II)Non-inhibitor0.628
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-2019000000-745aeec0a92414f72a19
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0009000000-256eb77bf5bd1377485d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0009000000-6464841528d7e6d8be19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-6a1325b4475c8fc1deec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0096000000-1072d26f2d2ab7752487
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fu-1319000000-a1e4e89ca420fff34b3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02ai-3695000000-766a71e1adf220c02dca
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]-160.8395
predicted
DeepCCS 1.0 (2019)
[M+H]+163.19746
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.3007
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. 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 16:52