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Compound Detail

CHEMBL2018311

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O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc5c(c4)OCCO5)n3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018311
Phase Preclinical
Structure Type MOL
InChI Key IWDZPIVYFOLEFD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.67
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.53
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 C21H17N3O5
MW 391.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.69

Literature References

PubMed DOI Target Context # Activities
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