ATF936   Click here for help

GtoPdb Ligand ID: 9475

Synonyms: ATF-936 | compound 10a [PMID: 20158186]
Compound class: Synthetic organic
Comment: ATF936 is an orally bioavailable, negative allosteric modulator (NAM) of the calcium sensing receptor (CaSR) that was developed by Novartis [3]. It acts to promote a rapid and transient release of parathyroid hormone which stimulates a calcilytic effect in vivo [2]. CaSR antagonists/NAMs are being investigated as bone-forming osteoporosis therapeutics.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 44.12
Molecular weight 408.18
XLogP 7.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C#CCOc1ccc2c(c1)c(nc(=O)n2Cc1ccccc1)c1ccc(cc1)C(C)C
Isomeric SMILES C#CCOc1ccc2c(c1)c(nc(=O)n2Cc1ccccc1)c1ccc(cc1)C(C)C
InChI InChI=1S/C27H24N2O2/c1-4-16-31-23-14-15-25-24(17-23)26(22-12-10-21(11-13-22)19(2)3)28-27(30)29(25)18-20-8-6-5-7-9-20/h1,5-15,17,19H,16,18H2,2-3H3
InChI Key WXYYACUWOMKZQC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(phenylmethyl)-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
Synonyms Click here for help
ATF-936 | compound 10a [PMID: 20158186]
Database Links Click here for help
GtoPdb PubChem SID 329968415
PubChem CID 10158373
Search Google for chemical match using the InChIKey WXYYACUWOMKZQC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WXYYACUWOMKZQC
Search UniChem for chemical match using the InChIKey WXYYACUWOMKZQC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WXYYACUWOMKZQC