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Compound Detail

CHEMBL2059673

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CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2059673
Phase Preclinical
Structure Type MOL
InChI Key ZIRQJCOPXWIJLI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
5.61
ALogP
6
HBA
1
HBD
69.6
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F3N4O2S
MW 518.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.94

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0032 - Rattus norvegicus

Literature References

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

Data from ChEMBL 36 via Core Engine