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Compound Detail

CHEMBL418181

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COc1ccc(-c2nc(/N=C(\N)NC(C)C)sc2-c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418181
Phase Preclinical
Structure Type MOL
InChI Key YPWUXRRNLWBXNY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.44
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.48
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 C21H24N4O2S
MW 396.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.82

Literature References

PubMed DOI Target Context # Activities
8164261 10.1021/jm00034a017 Oryctolagus cuniculus 1
8164261 10.1021/jm00034a017 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine