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Compound Detail

CHEMBL4456487

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C=CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCO[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456487
Phase Preclinical
Structure Type MOL
InChI Key INLLKUVHHSNSIZ-RRLKWQEHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

627.9
MW (Da)
8.42
ALogP
7
HBA
0
HBD
105.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H57NO7
MW 627.86
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 2.45

Literature References

PubMed DOI Target Context # Activities
31718182 10.1021/acs.jnatprod.9b00659 Epidermal growth factor receptor 3
31718182 10.1021/acs.jnatprod.9b00659 NCI-H1975 2
31718182 10.1021/acs.jnatprod.9b00659 A549 1
31718182 10.1021/acs.jnatprod.9b00659 MDA-MB-231 1
31718182 10.1021/acs.jnatprod.9b00659 KB 1
31718182 10.1021/acs.jnatprod.9b00659 Unchecked 1
31718182 10.1021/acs.jnatprod.9b00659 MCF7 1

Data from ChEMBL 36 via Core Engine