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Compound Detail

CHEMBL4470692

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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](OC(=O)/C=C/c6ccc7c(c6)OCO7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470692
Phase Preclinical
Structure Type MOL
InChI Key LNEOECNXNPNGKE-SNOKGOIMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

748.0
MW (Da)
9.67
ALogP
9
HBA
0
HBD
123.4
PSA (Ų)
0.06
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 C44H61NO9
MW 747.97
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 2.10

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