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Compound Detail

CHEMBL2017013

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COCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017013
Phase Preclinical
Structure Type MOL
InChI Key GXDYGOIXRRTAKV-QYVSTXNMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
-2.28
ALogP
12
HBA
4
HBD
183.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N6O7S
MW 404.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.18

Literature References

PubMed DOI Target Context # Activities
24900352 10.1021/ml2000615 K562 1

Data from ChEMBL 36 via Core Engine