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Compound Detail

CHEMBL433021

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COc1ccc(OC)c(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433021
Phase Preclinical
Structure Type MOL
InChI Key MWGRAFGHTLYYMR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.3
MW (Da)
3.27
ALogP
8
HBA
2
HBD
99.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18BrN5O2S
MW 424.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.12

Literature References

PubMed DOI Target Context # Activities
9357537 10.1021/jm970399a Dihydrofolate reductase 2
9357537 10.1021/jm970399a Unchecked 2
9357537 10.1021/jm970399a Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine