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Compound Detail

CHEMBL3314481

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COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314481
Phase Preclinical
Structure Type MOL
InChI Key CBXUERUJOHEOGC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
2.62
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.59
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 C20H19N3O3S
MW 381.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.72

Pharmacokinetic Data

Parameter Value Units Species
CL 43.0 mL.min-1.g-1 Homo sapiens
CL 220.0 mL.min-1.g-1 Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
24953819 10.1016/j.bmcl.2014.05.069 Transient receptor potential cation channel subfamily A member 1 6
24953819 10.1016/j.bmcl.2014.05.069 No relevant target 2
24953819 10.1016/j.bmcl.2014.05.069 Liver microsome 2
24953819 10.1016/j.bmcl.2014.05.069 ADMET 1

Data from ChEMBL 36 via Core Engine