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Compound Detail

CHEMBL101334

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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101334
Phase Preclinical
Structure Type MOL
InChI Key MIWFAABKCQJVCA-PZDQTXDNSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

867.5
MW (Da)
6.18
ALogP
11
HBA
2
HBD
165.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H63ClN4O10
MW 867.48
Aromatic Rings 2
Heavy Atoms 61
NP-Likeness 0.87

Activity Summary

IC50 1 meas.

Literature References

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

Data from ChEMBL 36 via Core Engine