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Compound Detail

CHEMBL3892841

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Nc1ncc(CN2CCCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892841
Phase Preclinical
Structure Type MOL
InChI Key JNVVHHVVTYREOX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.01
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N6O
MW 394.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.72

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