ContaminantDB: Pranazepide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:41:40 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020005

Identification

Common Name

Pranazepide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pranazepide	Kegg
FK 480	Kegg
FR 120480	Kegg
N-[(11R)-9-(2-Fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0,]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidate	Generator
N-(1-(2-Fluorophenyl)-3,4,6,7-tetrahydro-4-oxo-pyrrolo(3,2,1-JK)(1,4)benzodiazepin-3-yl)-1H-indole-2-carboxamide	MeSH
N-[(11R)-9-(2-Fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₆H₁₉FN₄O₂

Average Molecular Mass

438.462 g/mol

Monoisotopic Mass

438.149 g/mol

CAS Registry Number

150408-73-4

IUPAC Name

N-[(11R)-9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboximidic acid

Traditional Name

pranazepide

SMILES

[H][C@]1(N=C(O)C2=CC3=CC=CC=C3N2)N=C(C2=CC=CC3=C2N(CC3)C1=O)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1

InChI Key

WKJDXKWFGJWGAS-XMMPIXPASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Indolecarboxylic acid derivative
Indolecarboxamide derivative
Benzodiazepine
1,4-benzodiazepine
Indole or derivatives
Indole
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Halobenzene
Fluorobenzene
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Aryl halide
Aryl fluoride
Tertiary carboxylic acid amide
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Ketimine
Lactam
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Imine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	3.67	ALOGPS
logP	4.77	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.99 m³·mol⁻¹	ChemAxon
Polarizability	46.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0291400000-c9a9464c2e71f18478ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0390000000-9a8a87f3d1a21f61022e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-0920000000-8c6c0813ba643426fc92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0330900000-1b2a571085faf21d7563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05mx-0960500000-102cfd567603f59b44d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xu-4930000000-a6ba1d2a8901bfe52025	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

132916

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pranazepide (CHEM020005)

Structure for CHEM020005: Pranazepide