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Compound Detail

CHEMBL495931

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COc1cc(C(=O)c2c(N)sc3c2CCN(C(=S)NC(C)C)C3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495931
Phase Preclinical
Structure Type MOL
InChI Key WKZOOMKQSLIEAM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.23
ALogP
7
HBA
2
HBD
86.0
PSA (Ų)
0.51
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 C21H27N3O4S2
MW 449.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.90

Literature References

PubMed DOI Target Context # Activities
18725179 10.1016/j.bmcl.2008.08.006 CCRF-CEM 1
18725179 10.1016/j.bmcl.2008.08.006 NON-PROTEIN TARGET 1
18725179 10.1016/j.bmcl.2008.08.006 FM3A 1
18725179 10.1016/j.bmcl.2008.08.006 L1210 1

Data from ChEMBL 36 via Core Engine