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Compound Detail

CHEMBL1813458

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CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC(F)(F)C(F)(F)F)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813458
Phase Preclinical
Structure Type MOL
InChI Key GENAXPAUVMBNFG-CNZCJKERSA-N
Parent Compound CHEMBL1852741
Active Moiety CHEMBL1852741
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

666.7
MW (Da)
4.64
ALogP
6
HBA
3
HBD
111.2
PSA (Ų)
0.34
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 C33H40ClF5N4O5
MW 703.15
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.36

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
21658961 10.1016/j.bmc.2011.05.022 C-C chemokine receptor type 5 2

Data from ChEMBL 36 via Core Engine