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Compound Detail

CHEMBL598231

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N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598231
Phase Preclinical
Structure Type MOL
InChI Key PDQJTFSILDLUFS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
5.37
ALogP
3
HBA
1
HBD
72.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13N3O
MW 335.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.90

Literature References

PubMed DOI Target Context # Activities
20155918 10.1021/jm901852f Botulinum neurotoxin type A 1
20155918 10.1021/jm901852f Lethal factor 1

Data from ChEMBL 36 via Core Engine