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Compound Detail

CHEMBL41999

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O=C1N(CCCCCCOc2ccc(Br)cc2)CCN1c1ccnc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41999
Phase Preclinical
Structure Type MOL
InChI Key XPMXZHXPTPABJO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.8
MW (Da)
5.38
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrClN3O2
MW 452.78
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.44

Literature References

PubMed DOI Target Context # Activities
11931618 10.1021/jm010536a Enterovirus A71 1
11931618 10.1021/jm010536a NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine