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Compound Detail

CHEMBL59358

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COc1cc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59358
Phase Preclinical
Structure Type MOL
InChI Key XNIKKAIOXIWPDI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

602.8
MW (Da)
5.13
ALogP
7
HBA
0
HBD
81.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46N4O5
MW 602.78
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.38

Literature References

PubMed DOI Target Context # Activities
15055994 10.1021/jm031046g C-C chemokine receptor type 5 3
15055994 10.1021/jm031046g Unchecked 1

Data from ChEMBL 36 via Core Engine