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Compound Detail

CHEMBL3580914

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COc1ccc2[nH]cc(CCc3nc(C)no3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3580914
Phase Preclinical
Structure Type MOL
InChI Key PDRDTJNNGYRHOQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
2.65
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O2
MW 257.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.39

Literature References

PubMed DOI Target Context # Activities
26023814 10.1021/acs.jmedchem.5b00245 Melatonin receptor type 1B 1
26023814 10.1021/acs.jmedchem.5b00245 Unchecked 1
26023814 10.1021/acs.jmedchem.5b00245 Melatonin receptor type 1A 1

Data from ChEMBL 36 via Core Engine