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Compound Detail

CHEMBL4862597

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CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862597
Phase Preclinical
Structure Type MOL
InChI Key JJWHHSUFUDMJTP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
3.50
ALogP
8
HBA
2
HBD
130.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N8O2
MW 474.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.00

Pharmacokinetic Data

Parameter Value Units Species
CL 2266.67 mL.min-1.kg-1 Mus musculus
CL 500000.0 mL.min-1.kg-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
33939425 10.1021/acs.jmedchem.1c00138 Sphingosine 1-phosphate receptor 2 5
33939425 10.1021/acs.jmedchem.1c00138 ADMET 2

Data from ChEMBL 36 via Core Engine