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Compound Detail

CHEMBL2059668

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CCc1c(CCCC(=O)O)cccc1-c1cccc(-c2ccc(OC(C)C)c(C#N)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059668
Phase Preclinical
Structure Type MOL
InChI Key XYNFZCMABOUIDI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
6.04
ALogP
4
HBA
1
HBD
83.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O3
MW 428.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.61

Literature References

PubMed DOI Target Context # Activities
22500954 10.1021/jm2016107 Sphingosine 1-phosphate receptor 1 1

Data from ChEMBL 36 via Core Engine