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Compound Detail

CHEMBL124249

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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124249
Phase Preclinical
Structure Type MOL
InChI Key YYNQGRSCSFITOO-JPVHBIQWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

590.7
MW (Da)
4.41
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42N2O7
MW 590.72
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 1.73

Literature References

PubMed DOI Target Context # Activities
15214797 10.1021/jm030555f Unchecked 1
15214797 10.1021/jm030555f MCF7 1
15214797 10.1021/jm030555f NCI/ADR-RES 1

Data from ChEMBL 36 via Core Engine