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Compound Detail

CHEMBL4758105

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O=C(/C=C/c1ccc(Cl)cc1Cl)NCCCNC(=O)CI
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758105
Phase Preclinical
Structure Type MOL
InChI Key LLDSRBSIRZYDAH-HWKANZROSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.1
MW (Da)
3.06
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15Cl2IN2O2
MW 441.10
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.98

Literature References

PubMed DOI Target Context # Activities
34223161 10.1039/d1md00089f Botulinum neurotoxin type A 1
34223161 10.1039/d1md00089f HEK293 1

Data from ChEMBL 36 via Core Engine