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Compound Detail

CHEMBL4285254

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CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285254
Phase Preclinical
Structure Type MOL
InChI Key RYJCPGCZYPWNCC-RRZDCZAYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.98
ALogP
5
HBA
2
HBD
90.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O4S
MW 382.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.88

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.0 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
30143424 10.1016/j.bmcl.2018.07.044 ADMET 2
30143424 10.1016/j.bmcl.2018.07.044 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine