example 25 [WO2018228934]   

GtoPdb Ligand ID: 10201

Compound class: Synthetic organic
Comment: Example 25 is a vanin 1 inhibitor that is claimed in patent WO/2018/228934 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 74.77
Molecular weight 356.18
XLogP 1.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CCCN1C1CCN(C1)C(=O)c1cnc2c(c1)OCCC1(N2)CC1
Isomeric SMILES O=C1CCCN1[C@H]1CCN(C1)C(=O)c1cnc2c(c1)OCCC1(N2)CC1
InChI InChI=1S/C19H24N4O3/c24-16-2-1-7-23(16)14-3-8-22(12-14)18(25)13-10-15-17(20-11-13)21-19(4-5-19)6-9-26-15/h10-11,14H,1-9,12H2,(H,20,21)/t14-/m0/s1
InChI Key UQONAEXHTGDOIH-AWEZNQCLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3'S)-1'-({3',5'-dihydro-2'H-spiro[cyclopropane-1,4'-pyrido[3,2-b][1,4]oxazepin]-8'-yl}carbonyl)-[1,3'-bipyrrolidin]-2-one
Database Links
CAS Registry No. 2254498-21-8
GtoPdb PubChem SID 381118911
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