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Compound Detail

CHEMBL3949585

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Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cc(Cl)ccc2-c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949585
Phase Preclinical
Structure Type MOL
InChI Key MUXOZFYAJYQSMH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
2.63
ALogP
7
HBA
2
HBD
114.3
PSA (Ų)
0.66
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 C21H22ClN7O
MW 423.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

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