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Compound Detail

CHEMBL4856214

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Cc1cc(CNC(=O)Nc2cc(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856214
Phase Preclinical
Structure Type MOL
InChI Key IJMWVBUONVBVDG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

549.4
MW (Da)
2.67
ALogP
9
HBA
4
HBD
147.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F6N7O4
MW 549.43
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.30

Pharmacokinetic Data

Parameter Value Units Species
CL 76.67 mL.min-1.kg-1 Mus musculus
CL 31.67 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