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Compound Detail

CHEMBL563888

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@@H](C(=O)O)C2)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563888
Phase Preclinical
Structure Type MOL
InChI Key PPAKVYRRHNXOLG-IBCGMDAMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
-1.03
ALogP
11
HBA
5
HBD
168.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N6O5S
MW 410.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.96

Literature References

PubMed DOI Target Context # Activities
19364644 10.1016/j.bmcl.2009.03.132 DNA (cytosine-5)-methyltransferase 1 1
19364644 10.1016/j.bmcl.2009.03.132 DNA (cytosine-5)-methyltransferase 3B 1

Data from ChEMBL 36 via Core Engine