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Compound Detail

CHEMBL3936777

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COc1ccc(-c2c[nH]c3nc(N)nc(OC(C)C)c23)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936777
Phase Preclinical
Structure Type MOL
InChI Key PAYWSDOFGQGEPR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
4.02
ALogP
5
HBA
2
HBD
86.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F3N4O2
MW 366.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Literature References

PubMed DOI Target Context # Activities
27994750 10.1021/acsmedchemlett.6b00328 Dihydrofolate reductase 1
27994750 10.1021/acsmedchemlett.6b00328 Bifunctional dihydrofolate reductase-thymidylate synthase 1
27994750 10.1021/acsmedchemlett.6b00328 Unchecked 1

Data from ChEMBL 36 via Core Engine