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Compound Detail

CHEMBL2170908

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COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170908
Phase Preclinical
Structure Type MOL
InChI Key MNXKPCMBSHLSPT-KQWNVCNZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.39
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.64
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 C25H29N3O3S
MW 451.59
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.55

Literature References

PubMed DOI Target Context # Activities
22813531 10.1021/jm300833h Glucose-6-phosphate 1-dehydrogenase 3

Data from ChEMBL 36 via Core Engine