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Compound Detail

CHEMBL4520749

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CCNC1=N[C@H]2[C@H](O[C@H](CO)C[C@@H]2O)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520749
Phase Preclinical
Structure Type MOL
InChI Key XIBRBQOZJDMOOG-RULNZFCNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
-0.46
ALogP
6
HBA
3
HBD
74.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H16N2O3S
MW 232.31
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.80

Literature References

PubMed DOI Target Context # Activities
31487175 10.1021/acs.jmedchem.9b01090 ADMET 1
31487175 10.1021/acs.jmedchem.9b01090 Protein O-GlcNAcase 1
31487175 10.1021/acs.jmedchem.9b01090 Beta-hexosaminidase subunit beta 1
31487175 10.1021/acs.jmedchem.9b01090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31487175 10.1021/acs.jmedchem.9b01090 Sodium channel protein type 5 subunit alpha 1
31487175 10.1021/acs.jmedchem.9b01090 Voltage-dependent L-type calcium channel subunit alpha-1C 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 3A4 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 2D6 1
31487175 10.1021/acs.jmedchem.9b01090 Cytochrome P450 2C9 1
31487175 10.1021/acs.jmedchem.9b01090 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine