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Compound Detail

CHEMBL4460981

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CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460981
Phase Preclinical
Structure Type MOL
InChI Key YEBIYCGYRMYEKZ-BQSKLCPMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

663.9
MW (Da)
9.91
ALogP
6
HBA
0
HBD
87.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H61NO6
MW 663.94
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 2.03

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