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Compound Detail

CHEMBL2413524

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Cc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2413524
Phase Preclinical
Structure Type MOL
InChI Key COMIAWFBDUBVCF-AOIWGVFYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
4.53
ALogP
6
HBA
1
HBD
83.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N6O
MW 482.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.89

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