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Compound Detail

CHEMBL343141

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COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NCc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343141
Phase Preclinical
Structure Type MOL
InChI Key SSNHBJGTVJIWTN-DEOSSOPVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
3.99
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O3
MW 430.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.63

Literature References

PubMed DOI Target Context # Activities
14643355 10.1016/j.bmcl.2003.08.038 Orexin/Hypocretin receptor type 1 1
14643355 10.1016/j.bmcl.2003.08.038 Orexin receptor type 2 1
19199652 10.1021/jm801296d Orexin/Hypocretin receptor type 1 1
19199652 10.1021/jm801296d Orexin receptor type 2 1

Data from ChEMBL 36 via Core Engine