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Compound Detail

CHEMBL474736

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O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(OP(=O)([O-])OCc4ccccc4)c21)OCO3.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474736
Phase Preclinical
Structure Type MOL
InChI Key DFNIZDNCGJXIPY-FRBFEWQZSA-M
Parent Compound CHEMBL1208012
Active Moiety CHEMBL1208012
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
0.70
ALogP
9
HBA
5
HBD
164.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NNaO10P
MW 499.34
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 1.47

Literature References

PubMed DOI Target Context # Activities
19199649 10.1021/jm8013585 PC-3 1
19199649 10.1021/jm8013585 NON-PROTEIN TARGET 1
19199649 10.1021/jm8013585 BXPC-3 1
19199649 10.1021/jm8013585 LoVo 1
19199649 10.1021/jm8013585 A549 1
19199649 10.1021/jm8013585 MCF7 1
19199649 10.1021/jm8013585 No relevant target 1

Data from ChEMBL 36 via Core Engine