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Compound Detail

CHEMBL296525

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COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(=O)O)C(=O)O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296525
Phase Preclinical
Structure Type MOL
InChI Key SZAVCZNFKJSWRN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.4
MW (Da)
2.73
ALogP
8
HBA
4
HBD
170.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H25BrN4O6
MW 497.35
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.24

Literature References

PubMed DOI Target Context # Activities
6438320 10.1021/jm00378a025 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine