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Compound Detail

CHEMBL4069206

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CN(CCCNc1ccnc2ccccc12)CC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069206
Phase Preclinical
Structure Type MOL
InChI Key STEYIKZWSZFSEQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.6
MW (Da)
5.19
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.69
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3
MW 363.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.95

Literature References

PubMed DOI Target Context # Activities
29385334 10.1021/acs.jmedchem.7b01710 Botulinum neurotoxin type A 4

Data from ChEMBL 36 via Core Engine