JNJ-10397049   Click here for help

GtoPdb Ligand ID: 1701

Synonyms: compound 9 [PMID: 15261275] | JNJ 10397049 | JNJ10397049
Compound class: Synthetic organic
Comment: JNJ-10397049 is an OX2 receptor selective antagonist (2-SORA).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 59.59
Molecular weight 481.98
XLogP 4.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1ccc(cc1Br)Br)NC1COC(OC1c1ccccc1)(C)C
Isomeric SMILES O=C(Nc1ccc(cc1Br)Br)N[C@H]1COC(O[C@H]1c1ccccc1)(C)C
InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChI Key RBKIJGLHFFQHBE-IRXDYDNUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2,4-dibromophenyl)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
Synonyms Click here for help
compound 9 [PMID: 15261275] | JNJ 10397049 | JNJ10397049
Database Links Click here for help
CAS Registry No. 708275-58-5 (source: Scifinder)
ChEMBL Ligand CHEMBL359632
GtoPdb PubChem SID 135649646
PubChem CID 9869934
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Tocris
JNJ 10397049
Cat. No. 4317