AZD0780   Click here for help

GtoPdb Ligand ID: 13419

Synonyms: AZD-0780 | example 458B [US11248001B2]
Compound class: Synthetic organic
Comment: AZD0780 is a proprotein convertase subtilisin/kexin type 9 (PCSK9) inhibitor. PCSK9 is an established molecular target for drugs to treat dyslipidemia.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 90.68
Molecular weight 414.41
XLogP 0.9
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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Canonical SMILES C1=CC(=O)N(C=C1)C2=CC=C(N=C2)N[C@H]3CC[C@@H](C3)NC4=NC=C(C=N4)OC(F)F
Isomeric SMILES FC(F)OC1=CN=C(N[C@H]2CC[C@@H](C2)NC3=CC=C(C=N3)N4C=CC=CC4=O)N=C1
InChI InChI=1S/C20H20F2N6O2/c21-19(22)30-16-11-24-20(25-12-16)27-14-5-4-13(9-14)26-17-7-6-15(10-23-17)28-8-2-1-3-18(28)29/h1-3,6-8,10-14,19H,4-5,9H2,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1
InChI Key NCHUWRLOTSAFFN-KBPBESRZSA-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
1-[6-[[(1S,3S)-3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one
Synonyms Click here for help
AZD-0780 | example 458B [US11248001B2]
Database Links Click here for help
BindingDB Ligand 537931
GtoPdb PubChem SID 496703389
PubChem CID 154653847
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