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Compound Detail

CHEMBL4091046

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C[n+]1c2ccccc2c(NCCCN2CCOCC2)c2oc3ccc(OCC(=O)NCCCN4CCOCC4)cc3c21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091046
Phase Preclinical
Structure Type MOL
InChI Key VDRMXTCQWXMRFX-UHFFFAOYSA-N
Parent Compound CHEMBL4117437
Active Moiety CHEMBL4117437
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

576.7
MW (Da)
2.92
ALogP
8
HBA
2
HBD
92.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42IN5O5
MW 703.62
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.72

Literature References

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

Data from ChEMBL 36 via Core Engine