senaparib   Click here for help

GtoPdb Ligand ID: 11199

Synonyms: IMP-4297 | IMP4297
Compound class: Synthetic organic
Comment: Senaparib (IMP4297) is an oral poly(ADP-ribose) polymerase 1 (PARP1) inhibitor [1] that is being developed in a joint venture between IMPACT Therapeutics and Junshi Biosciences, for the treatment of BRCA-mutated solid tumours. It is one of the chemical structures claimed in patent WO2012130166A1 [2].

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 104.19
Molecular weight 478.16
XLogP 3.56
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES Fc1ccc(cc1C(=O)N1CCN(CC1)c1ncccn1)Cn1c(=O)[nH]c(=O)c2c1cccc2F
Isomeric SMILES Fc1ccc(cc1C(=O)N1CCN(CC1)c1ncccn1)Cn1c(=O)[nH]c(=O)c2c1cccc2F
InChI InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)
InChI Key VBTUJTGLLREMNW-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
International Nonproprietary Names Click here for help
INN number INN
11260 senaparib
Synonyms Click here for help
IMP-4297 | IMP4297
Database Links Click here for help
CAS Registry No. 1401682-78-7 (source: WHO INN record)
GtoPdb PubChem SID 434122259
PubChem CID 68389008
Search Google for chemical match using the InChIKey VBTUJTGLLREMNW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VBTUJTGLLREMNW
Search PubMed clinical trials senaparib
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Search PubMed titles/abstracts senaparib
UniChem Compound Search for chemical match using the InChIKey VBTUJTGLLREMNW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VBTUJTGLLREMNW-UHFFFAOYSA-N

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MedChemExpress
Senaparib (links to external site)
Cat. No. HY-137450