NK3201   Click here for help

GtoPdb Ligand ID: 6503

Synonyms: NK 3201 | NK-3201
Compound class: Synthetic organic
Comment: Chymase inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 149.35
Molecular weight 567.21
XLogP 3.52
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=CNc1cnc(n(c1=O)CC(=O)NC(C(=O)C(=O)CCCOc1ccccn1)Cc1ccccc1)c1ccccc1
Isomeric SMILES O=CNc1cnc(n(c1=O)CC(=O)NC(C(=O)C(=O)CCCOc1ccccn1)Cc1ccccc1)c1ccccc1
InChI InChI=1S/C31H29N5O6/c37-21-34-25-19-33-30(23-12-5-2-6-13-23)36(31(25)41)20-27(39)35-24(18-22-10-3-1-4-11-22)29(40)26(38)14-9-17-42-28-15-7-8-16-32-28/h1-8,10-13,15-16,19,21,24H,9,14,17-18,20H2,(H,34,37)(H,35,39)
InChI Key QOANBAXBOLUAFA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)-2-(5-formamido-6-oxo-2-phenylpyrimidin-1-yl)acetamide
Synonyms Click here for help
NK 3201 | NK-3201
Database Links Click here for help
CAS Registry No. 204460-24-2 (source: Scifinder)
GtoPdb PubChem SID 178103117
PubChem CID 213050
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