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Compound Detail

CHEMBL4454172

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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)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454172
Phase Preclinical
Structure Type MOL
InChI Key BHIBUKVMWMNJDD-DRSVJKCWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

677.9
MW (Da)
9.55
ALogP
7
HBA
0
HBD
105.0
PSA (Ų)
0.08
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 C41H59NO7
MW 677.92
Aromatic Rings 1
Heavy Atoms 49
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