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Compound Detail

CHEMBL1163029

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c1cc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)ccc1C1=NCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163029
Phase Preclinical
Structure Type MOL
InChI Key GANQCOXPWPCBFN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.31
ALogP
4
HBA
3
HBD
64.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5
MW 357.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.46

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