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Compound Detail

CHEMBL4560990

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Cl.O=S(=O)(/C=C/c1ccc(Cl)cc1)c1ccc(OCCCN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560990
Phase Preclinical
Structure Type MOL
InChI Key SFAYXMHAPIUKHA-LZMXEPDESA-N
Parent Compound CHEMBL4595424
Active Moiety CHEMBL4595424
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
3.89
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25Cl2NO4S
MW 458.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.31

Literature References

PubMed DOI Target Context # Activities
30540174 10.1021/acs.jmedchem.8b01527 BV-2 2
30540174 10.1021/acs.jmedchem.8b01527 Nuclear factor erythroid 2-related factor 2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C19 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2D6 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C9 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 1A2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 3A4 1
30540174 10.1021/acs.jmedchem.8b01527 ADMET 1

Data from ChEMBL 36 via Core Engine