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Compound Detail

CHEMBL495509

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

Basic Information

ChEMBL ID CHEMBL495509
Phase Preclinical
Structure Type MOL
InChI Key UJSFMHYOGGRROT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.06
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.68
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 C21H27N3O5S
MW 433.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.99

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