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Compound Detail

CHEMBL2413526

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CCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2413526
Phase Preclinical
Structure Type MOL
InChI Key XEUKRBGFVNQFGF-VYDXJSESSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.95
ALogP
6
HBA
1
HBD
80.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F3N5O2
MW 449.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.95

Literature References

PubMed DOI Target Context # Activities
23891187 10.1016/j.bmcl.2013.06.057 Orexin receptor type 2 1
23891187 10.1016/j.bmcl.2013.06.057 Orexin/Hypocretin receptor type 1 1

Data from ChEMBL 36 via Core Engine