JK1   Click here for help

GtoPdb Ligand ID: 11458

Synonyms: (S)-JK0621-D008
Compound class: Synthetic organic
Comment: JK1 is a small molecule agonist of the relaxin family peptide receptor 4 (RXFP4) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 80.04
Molecular weight 392.1
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)[C@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1ccccc1Cl
Isomeric SMILES Oc1ccc(cc1)[C@H]1C2=C(CCCC2=O)Nc2n1nc(n2)c1ccccc1Cl
InChI InChI=1S/C21H17ClN4O2/c22-15-5-2-1-4-14(15)20-24-21-23-16-6-3-7-17(28)18(16)19(26(21)25-20)12-8-10-13(27)11-9-12/h1-2,4-5,8-11,19,27H,3,6-7H2,(H,23,24,25)/t19-/m0/s1
InChI Key USSMQJUVPNGHNK-IBGZPJMESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(9S)-2-(2-chlorophenyl)-9-(4-hydroxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
Synonyms Click here for help
(S)-JK0621-D008
Database Links Click here for help
GtoPdb PubChem SID 440816827
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