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Compound Detail

CHEMBL598634

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COc1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598634
Phase Preclinical
Structure Type MOL
InChI Key CGKZUTJROBZWDV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.92
ALogP
3
HBA
3
HBD
84.1
PSA (Ų)
0.35
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 C22H19N3O2
MW 357.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.49

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