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Compound Detail

CHEMBL2018328

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CC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018328
Phase Preclinical
Structure Type MOL
InChI Key VALKWDICZBYUGG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
5.49
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClFN3O4
MW 457.89
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.28

Pharmacokinetic Data

Parameter Value Units Species
CL 3.22 mL.min-1.kg-1 Mus musculus
Cmax 3712.68 nM Mus musculus
F 100.0 % Mus musculus
T1/2 3.83 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
22429468 10.1016/j.bmcl.2012.02.083 Mus musculus 8
22429468 10.1016/j.bmcl.2012.02.083 Nucleic Acid 3
22429468 10.1016/j.bmcl.2012.02.083 Sphingosine 1-phosphate receptor 1 1
22429468 10.1016/j.bmcl.2012.02.083 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine