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Compound Detail

CHEMBL4750232

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O=C(C1CC1)N1CCC[C@@H](Cn2cc(-c3cnc(-c4ccco4)nc3)nn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750232
Phase Preclinical
Structure Type MOL
InChI Key MMZWEEHBSKCTIF-CQSZACIVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.64
ALogP
7
HBA
0
HBD
89.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O2
MW 378.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.97

Literature References

PubMed DOI Target Context # Activities
32977721 10.1021/acs.jmedchem.0c00964 Orexin/Hypocretin receptor type 1 1
32977721 10.1021/acs.jmedchem.0c00964 Unchecked 1

Data from ChEMBL 36 via Core Engine