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Compound Detail

CHEMBL4080744

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C[n+]1c2ccccc2c(NCCN2CCCCC2)c2oc3ccc(OCC(=O)NCCN4CCCCC4)cc3c21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080744
Phase Preclinical
Structure Type MOL
InChI Key ZHQYBYRTLYMMMP-UHFFFAOYSA-N
Parent Compound CHEMBL4117851
Active Moiety CHEMBL4117851
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
4.44
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42IN5O3
MW 671.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.69

Literature References

PubMed DOI Target Context # Activities
28603988 10.1021/acs.jmedchem.7b00099 Unchecked 5
28530833 10.1021/acs.jmedchem.6b01444 Unchecked 3

Data from ChEMBL 36 via Core Engine