terevalefim   Click here for help

GtoPdb Ligand ID: 11997

Synonyms: ANG-3777 | ANG3777 | Refanalin
Compound class: Synthetic organic
Comment: Terevalefim (ANG-3777) is a clinical stage small molecule hepatocyte growth factor (HGF) mimetic. HGF as a pleiotropic factor with roles in organ regeneration [2-3,5]. Like HGF, terevalefim activates the HGF/c-MET pathway, to promote tissue and organ repair and function. Terevalefim was developed as a first-in-class therapeutic to target acute organ injury.

terevalefim is commercially available from our sponsors

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 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 56.92
Molecular weight 176.04
XLogP 2.08
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 c1csc(c1)/C=C/c1[nH]ncc1
Isomeric SMILES c1csc(c1)/C=C/c1ccn[nH]1
InChI InChI=1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+
InChI Key FOHWAQGURRYJFK-ONEGZZNKSA-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-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
International Nonproprietary Names Click here for help
INN number INN
11458 terevalefim
Synonyms Click here for help
ANG-3777 | ANG3777 | Refanalin
Database Links Click here for help
CAS Registry No. 1070881-42-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650326
GtoPdb PubChem SID 464244138
PubChem CID 5714038
Search Google for chemical match using the InChIKey FOHWAQGURRYJFK-ONEGZZNKSA-N
Search Google for chemicals with the same backbone FOHWAQGURRYJFK
Search PubMed clinical trials terevalefim
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Search PubMed titles/abstracts terevalefim
UniChem Compound Search for chemical match using the InChIKey FOHWAQGURRYJFK-ONEGZZNKSA-N
UniChem Connectivity Search for chemical match using the InChIKey FOHWAQGURRYJFK-ONEGZZNKSA-N

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MedChemExpress
Terevalefim (links to external site)
Cat. No. HY-137455