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Compound Detail

CHEMBL2381072

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Cc1nc(C(=O)N2CC3(CC3)C[C@H]2CNc2ncc(Cl)cn2)c(-c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381072
Phase Preclinical
Structure Type MOL
InChI Key OYDUYKYTGSXERQ-KRWDZBQOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.0
MW (Da)
4.67
ALogP
6
HBA
1
HBD
71.0
PSA (Ų)
0.63
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 C22H22ClN5OS
MW 439.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Literature References

PubMed DOI Target Context # Activities
23535328 10.1016/j.bmcl.2013.02.093 Orexin receptor type 2 1
23535328 10.1016/j.bmcl.2013.02.093 Orexin/Hypocretin receptor type 1 1
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