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Compound Detail

CHEMBL5569919

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COc1ccc(CNc2ccc(-c3cnc(N)nc3N)cc2[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569919
Phase Preclinical
Structure Type MOL
InChI Key NTMLFDUCYAVGIG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.84
ALogP
8
HBA
3
HBD
142.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O3
MW 366.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Literature References

PubMed DOI Target Context # Activities
38071795 10.1016/j.ejmech.2023.115971 Dihydrofolate reductase 5
38071795 10.1016/j.ejmech.2023.115971 MDA-MB-468 2
38071795 10.1016/j.ejmech.2023.115971 MDA-MB-231 2
38071795 10.1016/j.ejmech.2023.115971 MCF7 2
38071795 10.1016/j.ejmech.2023.115971 No relevant target 1

Data from ChEMBL 36 via Core Engine