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Compound Detail

CHEMBL2046728

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COCCOc1cc2ncnc(Sc3nnc(NC(C)=O)s3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046728
Phase Preclinical
Structure Type MOL
InChI Key MMTQIMCYUGPAGR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
2.64
ALogP
11
HBA
1
HBD
117.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O5S2
MW 451.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.65

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