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Compound Detail

CHEMBL1771571

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CCCCCCN(C)c1ccc(NC(=O)Nc2ccnc3c(F)cccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771571
Phase Preclinical
Structure Type MOL
InChI Key QUNCFDJBSGJWCE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
6.03
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN4O
MW 394.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.78

Pharmacokinetic Data

Parameter Value Units Species
Ke 64.2 nM -
Ke 2410.0 nM -

Literature References

PubMed DOI Target Context # Activities
21478014 10.1016/j.bmcl.2011.03.048 Orexin/Hypocretin receptor type 1 2
21478014 10.1016/j.bmcl.2011.03.048 Orexin receptor type 2 2
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