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Compound Detail

CHEMBL2046729

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C=CC(=O)Nc1nnc(Sc2ncnc3cc(OCCOC)c(OCCOC)cc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046729
Phase Preclinical
Structure Type MOL
InChI Key ZSOVNINWOPDQTQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
2.81
ALogP
11
HBA
1
HBD
117.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O5S2
MW 463.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.46

Literature References

PubMed DOI Target Context # Activities
22452518 10.1021/jm300042x MV4-11 1
22452518 10.1021/jm300042x HCT-116 1

Data from ChEMBL 36 via Core Engine