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Compound Detail

CHEMBL3585937

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CCn1cc(OC[C@]2(c3ccccc3)C[C@@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585937
Phase Preclinical
Structure Type MOL
InChI Key RLGBIGRTEBAQHQ-XXBNENTESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.45
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

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

Data from ChEMBL 36 via Core Engine