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Compound Detail

CHEMBL171455

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COc1ccc(OC)c(CC/N=C(/Nc2ccc(Br)cn2)SCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171455
Phase Preclinical
Structure Type MOL
InChI Key WWDAINQNLMSFKS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
5.81
ALogP
5
HBA
1
HBD
55.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24BrN3O2S
MW 486.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Literature References

PubMed DOI Target Context # Activities
10636251 10.1016/s0960-894x(99)00581-8 ADMET 1
10636251 10.1016/s0960-894x(99)00581-8 CCRF-CEM 1
10636251 10.1016/s0960-894x(99)00581-8 NALM-6 1
10636251 10.1016/s0960-894x(99)00581-8 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine