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Compound Detail

CHEMBL4548785

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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5cn(-c6cccc(Br)c6)nn5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548785
Phase Preclinical
Structure Type MOL
InChI Key FZXKHJUYOREMAL-MOLWYWGKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

849.9
MW (Da)
8.32
ALogP
10
HBA
1
HBD
138.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H61BrN4O7
MW 849.91
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 1.30

Literature References

PubMed DOI Target Context # Activities
31057738 10.1039/C8MD00620B A549 2
31057738 10.1039/C8MD00620B Unchecked 2
31057738 10.1039/C8MD00620B HepG2 1
31057738 10.1039/C8MD00620B T-24 1
31057738 10.1039/C8MD00620B L02 1
31057738 10.1039/C8MD00620B NCI-H460 1

Data from ChEMBL 36 via Core Engine