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Compound Detail

CHEMBL5273450

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCCCCCCCCNc6ccc([N+](=O)[O-])c7nonc67)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273450
Phase Preclinical
Structure Type MOL
InChI Key ZWRFNZYENXHMQU-IGBBXNNXSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

819.1
MW (Da)
10.82
ALogP
10
HBA
3
HBD
177.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H70N4O8
MW 819.10
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 1.50

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
36542806 10.1021/acs.jnatprod.2c00880 B16-F10 1
36542806 10.1021/acs.jnatprod.2c00880 HT-29 1
36542806 10.1021/acs.jnatprod.2c00880 HepG2 1

Data from ChEMBL 36 via Core Engine