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Compound Detail

CHEMBL3091471

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CC(=O)OC[C@]12C(=O)C=C[C@H](OC(=O)c3ccc(Cl)cc3)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(COC(=O)c5ccc(Cl)cc5)C(=O)O4)[C@@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3091471
Phase Preclinical
Structure Type MOL
InChI Key UVXFEULYWPNMLE-FJFCFZMVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

805.8
MW (Da)
7.93
ALogP
10
HBA
0
HBD
134.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H46Cl2O10
MW 805.75
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 2.27

Literature References

PubMed DOI Target Context # Activities
24273633 10.1021/ml400267q NON-PROTEIN TARGET 2
24273633 10.1021/ml400267q MRC5 1
24273633 10.1021/ml400267q SK-MEL-28 1
24273633 10.1021/ml400267q MDA-MB-231 1

Data from ChEMBL 36 via Core Engine