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Compound Detail

CHEMBL4064624

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Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064624
Phase Preclinical
Structure Type MOL
InChI Key WQSNRUPTXRLHMZ-GOTSBHOMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.15
ALogP
5
HBA
1
HBD
50.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2
MW 405.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.04

Literature References

PubMed DOI Target Context # Activities
28231433 10.1021/acs.jmedchem.7b00070 Sphingosine kinase 1 4
28231433 10.1021/acs.jmedchem.7b00070 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine