Iniparib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Iniparib
Accession Number
DB13877  (DB05975)
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • 4-iodo-3-nitrobenzamide
External IDs
BSI-201
Categories
UNII
2ZWI7KHK8F
CAS number
160003-66-7
Weight
Average: 292.032
Monoisotopic: 291.93449
Chemical Formula
C7H5IN2O3
InChI Key
MDOJTZQKHMAPBK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
IUPAC Name
4-iodo-3-nitrobenzamide
SMILES
NC(=O)C1=CC(=C(I)C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPoly [ADP-ribose] polymerase 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
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

References

General References
Not Available
External Links
KEGG Drug
D09913
ChemSpider
7971834
ChEBI
95067
ChEMBL
CHEMBL1170047
HET
33E
Wikipedia
Iniparib
PDB Entries
4tki

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAdvanced Solid Tumors1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentNeoplasms Malignant1
1CompletedTreatmentTumors2
1, 2CompletedTreatmentGlioblastomas1
2CompletedTreatmentAdvanced Epithelial Ovarian Cancer / Primary Peritoneal Cancer1
2CompletedTreatmentAdvanced Non-Small Cell Lung Cancer1
2CompletedTreatmentBreast Cancer, Metastatic1
2CompletedTreatmentCancer of the Ovary2
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentEstrogen Receptor Negative (ER-Negative) Breast Cancer / Human Epidermal Growth Factor Receptor 2 Negative (HER2-Negative) Breast Cancer / Metastatic Brain Tumors / Progesterone Receptor Negative (PR-Negative) Breast Cancer1
2CompletedTreatmentMalignant Neoplasm of Female Breast1
2CompletedTreatmentTriple Negative Breast Cancer (TNBC)1
2CompletedTreatmentUterine Carcinosarcoma1
3CompletedTreatmentCancer, Breast1
3CompletedTreatmentSquamous Cell Carcinoma of Lung1
3CompletedTreatmentTumors, Solid1
Not AvailableNo Longer AvailableNot AvailableCancer, Breast1

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 Solubility0.129 mg/mLALOGPS
logP1.38ALOGPS
logP1.69ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.82 m3·mol-1ChemAxon
Polarizability20.24 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Benzamides / Nitrobenzenes / Benzoyl derivatives / Nitroaromatic compounds / Iodobenzenes / Aryl iodides / Primary carboxylic acid amides / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organic zwitterions
show 6 more
Substituents
4-halobenzoic acid or derivatives / Benzamide / Nitrobenzene / Nitroaromatic compound / Benzoyl / Halobenzene / Iodobenzene / Aryl halide / Aryl iodide / Carboxamide group
show 19 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
Gene Name
PARP1
Uniprot ID
P09874
Uniprot Name
Poly [ADP-ribose] polymerase 1
Molecular Weight
113082.945 Da

Drug created on August 14, 2017 11:56 / Updated on September 02, 2019 20:08