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Compound Detail

CHEMBL3885158

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CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885158
Phase Preclinical
Structure Type MOL
InChI Key PCAKINKSZLIGQG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.21
ALogP
8
HBA
1
HBD
115.8
PSA (Ų)
0.28
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 C21H16N6O3S
MW 432.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.11

Literature References

PubMed DOI Target Context # Activities
27676469 10.1016/j.ejmech.2016.09.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 2

Data from ChEMBL 36 via Core Engine