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Compound Detail

CHEMBL317978

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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317978
Phase Preclinical
Structure Type MOL
InChI Key BJQZYQDJLBATMX-YXCXXXRFSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

699.2
MW (Da)
4.62
ALogP
9
HBA
3
HBD
152.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H47ClN2O9
MW 699.24
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 1.69

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
12825938 10.1021/jm0203884 Mus musculus 8
12825938 10.1021/jm0203884 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine