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Compound Detail

CHEMBL2070163

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CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070163
Phase Preclinical
Structure Type MOL
InChI Key GTLZLQHDDDIYEB-UHFFFAOYSA-N
Parent Compound CHEMBL2079236
Active Moiety CHEMBL2079236
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.56
ALogP
5
HBA
1
HBD
84.8
PSA (Ų)
0.56
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 C21H20ClN3O3S
MW 429.93
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.70

Literature References

PubMed DOI Target Context # Activities
22853998 10.1016/j.bmcl.2012.07.020 Neuropeptide Y receptor type 5 1
22853998 10.1016/j.bmcl.2012.07.020 Cytochrome P450 1A2 1
22853998 10.1016/j.bmcl.2012.07.020 Cytochrome P450 2C19 1
22853998 10.1016/j.bmcl.2012.07.020 Cytochrome P450 2C9 1
22853998 10.1016/j.bmcl.2012.07.020 Cytochrome P450 2D6 1
22853998 10.1016/j.bmcl.2012.07.020 Cytochrome P450 3A4 1
22853998 10.1016/j.bmcl.2012.07.020 No relevant target 1

Data from ChEMBL 36 via Core Engine