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Compound Detail

CHEMBL1933880

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N#C/C(=C\c1c[nH]c2cccc([N+](=O)[O-])c12)c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1933880
Phase Preclinical
Structure Type MOL
InChI Key LWPJHQLTVAUVQD-DHZHZOJOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
4.02
ALogP
4
HBA
2
HBD
111.4
PSA (Ų)
0.34
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 C18H11N5O2
MW 329.32
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.34

Literature References

PubMed DOI Target Context # Activities
22082667 10.1016/j.bmc.2011.10.062 Botulinum neurotoxin type A 1
22082667 10.1016/j.bmc.2011.10.062 Lethal factor 1

Data from ChEMBL 36 via Core Engine