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Compound Detail

CHEMBL4876986

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Cc1cc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)ncc1-c1cn(C)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876986
Phase Preclinical
Structure Type MOL
InChI Key FIFLHWHKXGREIU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
4.26
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20Cl2N4O
MW 403.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.64

Pharmacokinetic Data

Parameter Value Units Species
CL 3766.67 mL.min-1.kg-1 Mus musculus

Literature References

PubMed DOI Target Context # Activities
33939425 10.1021/acs.jmedchem.1c00138 Sphingosine 1-phosphate receptor 2 3
33939425 10.1021/acs.jmedchem.1c00138 ADMET 1

Data from ChEMBL 36 via Core Engine