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Compound Detail

CHEMBL3580895

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OCC1=C[C@@H](n2ccc3c(O)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3580895
Phase Preclinical
Structure Type MOL
InChI Key DOQJEVXSULBQIW-BBBLOLIVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

263.2
MW (Da)
-0.67
ALogP
7
HBA
4
HBD
111.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3O4
MW 263.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.77

Literature References

PubMed DOI Target Context # Activities
26010585 10.1021/acs.jmedchem.5b00553 NON-PROTEIN TARGET 2
26010585 10.1021/acs.jmedchem.5b00553 Adenosylhomocysteinase 1
26010585 10.1021/acs.jmedchem.5b00553 A549 1
26010585 10.1021/acs.jmedchem.5b00553 HCT-116 1
26010585 10.1021/acs.jmedchem.5b00553 MDA-MB-231 1
26010585 10.1021/acs.jmedchem.5b00553 PC-3 1

Data from ChEMBL 36 via Core Engine