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Compound Detail

CHEMBL4074926

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CN(CCCCNc1ccnc2ccccc12)Cc1ccc(-c2csc3ccc(F)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074926
Phase Preclinical
Structure Type MOL
InChI Key QLKSTDCIFUVQKP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
7.58
ALogP
4
HBA
1
HBD
28.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FN3S
MW 469.63
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.63

Literature References

PubMed DOI Target Context # Activities
29385334 10.1021/acs.jmedchem.7b01710 Botulinum neurotoxin type A 4
29385334 10.1021/acs.jmedchem.7b01710 No relevant target 1

Data from ChEMBL 36 via Core Engine