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Compound Detail

CHEMBL554321

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

Basic Information

ChEMBL ID CHEMBL554321
Phase Preclinical
Structure Type MOL
InChI Key HRAAGKYVUVVFBG-NGLUPXQUSA-N
Parent Compound CHEMBL1195339
Active Moiety CHEMBL1195339
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

834.8
MW (Da)
5.35
ALogP
11
HBA
4
HBD
192.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H58Cl3N3O10
MW 871.30
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 1.14

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