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Compound Detail

CHEMBL3585934

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Cc1cc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585934
Phase Preclinical
Structure Type MOL
InChI Key QCSHHDMYTXAHSG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.94
ALogP
5
HBA
1
HBD
87.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2
MW 398.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.91

Literature References

PubMed DOI Target Context # Activities
25953512 10.1021/acs.jmedchem.5b00217 Orexin/Hypocretin receptor type 1 1
25953512 10.1021/acs.jmedchem.5b00217 Orexin receptor type 2 1
25953512 10.1021/acs.jmedchem.5b00217 Cytochrome P450 3A 1

Data from ChEMBL 36 via Core Engine