CRA_8696

Identification

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Name
CRA_8696
Accession Number
DB03159  (EXPT00282)
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: 327.3792
Monoisotopic: 327.137162181
Chemical Formula
C21H17N3O
InChI Key
GAVRMVQHHVMXFD-UHFFFAOYSA-N
InChI
InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
IUPAC Name
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phenylbenzen-1-olate
SMILES
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(=C1[O-])C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
UTrypsin-1Not AvailableHumans
UUrokinase-type plasminogen activatorNot 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
447476
PubChem Substance
46508324
ChemSpider
394569
BindingDB
50102780
ChEMBL
CHEMBL96433
HET
696
PDB Entries
1o2g / 1o3e / 1o3f / 1o3g / 1o5a

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 Solubility0.000198 mg/mLALOGPS
logP1.41ALOGPS
logP3.49ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)11.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.3 m3·mol-1ChemAxon
Polarizability37.2 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9901
Blood Brain Barrier+0.972
Caco-2 permeable-0.7016
P-glycoprotein substrateNon-substrate0.6773
P-glycoprotein inhibitor INon-inhibitor0.9624
P-glycoprotein inhibitor IINon-inhibitor0.8315
Renal organic cation transporterNon-inhibitor0.6393
CYP450 2C9 substrateNon-substrate0.7314
CYP450 2D6 substrateNon-substrate0.7627
CYP450 3A4 substrateNon-substrate0.6876
CYP450 1A2 substrateInhibitor0.7492
CYP450 2C9 inhibitorInhibitor0.5764
CYP450 2D6 inhibitorInhibitor0.6275
CYP450 2C19 inhibitorInhibitor0.7357
CYP450 3A4 inhibitorNon-inhibitor0.7372
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6977
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9029
BiodegradationNot ready biodegradable0.9817
Rat acute toxicity2.6382 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.961
hERG inhibition (predictor II)Non-inhibitor0.7024
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 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
Biphenyls and derivatives / Phenylpyrroles / 1-hydroxy-4-unsubstituted benzenoids / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
2-phenylindole / Biphenyl / 2-phenylpyrrole / 1-hydroxy-4-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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]
Details
2. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 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 June 13, 2005 07:24 / Updated on June 04, 2019 05:45