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Compound Detail

CHEMBL4202708

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COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202708
Phase Preclinical
Structure Type MOL
InChI Key VFMOBDVKXGZJKR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
4.04
ALogP
7
HBA
4
HBD
128.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN6O2
MW 476.97
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Literature References

PubMed DOI Target Context # Activities
29111368 10.1016/j.bmc.2017.10.017 Cysteine protease falcipain-2 2
29111368 10.1016/j.bmc.2017.10.017 Bifunctional dihydrofolate reductase-thymidylate synthase 2

Data from ChEMBL 36 via Core Engine