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Compound Detail

CHEMBL4203482

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COc1ccc(-c2ccc(O[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203482
Phase Preclinical
Structure Type MOL
InChI Key DMIJJRPNRFOBKG-ZDUSSCGKSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
2.10
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N5O5
MW 369.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.983 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
29191556 10.1016/j.bmcl.2017.10.067 ADMET 4
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei brucei 1
29191556 10.1016/j.bmcl.2017.10.067 L929 1
29191556 10.1016/j.bmcl.2017.10.067 Unchecked 1
29191556 10.1016/j.bmcl.2017.10.067 No relevant target 1

Data from ChEMBL 36 via Core Engine