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Compound Detail

CHEMBL5575305

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CC(C)c1ccc(-c2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575305
Phase Preclinical
Structure Type MOL
InChI Key IRFQMGJTSJHGOO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
2.43
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N4
MW 228.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.52

Literature References

PubMed DOI Target Context # Activities
38071795 10.1016/j.ejmech.2023.115971 Dihydrofolate reductase 4
38071795 10.1016/j.ejmech.2023.115971 MCF7 2
38071795 10.1016/j.ejmech.2023.115971 MDA-MB-468 1
38071795 10.1016/j.ejmech.2023.115971 MDA-MB-231 1
38071795 10.1016/j.ejmech.2023.115971 No relevant target 1

Data from ChEMBL 36 via Core Engine