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Compound Detail

CHEMBL4094870

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Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(c1nc(-c3ccccc3)n[nH]1)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094870
Phase Preclinical
Structure Type MOL
InChI Key OAVIGPKQQHGYHG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.53
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N5OS
MW 491.62
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.70

Literature References

PubMed DOI Target Context # Activities
29053275 10.1021/acs.jmedchem.7b00716 Chlamydia trachomatis 3
29053275 10.1021/acs.jmedchem.7b00716 HeLa 229 1

Data from ChEMBL 36 via Core Engine