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Compound Detail

CHEMBL3885414

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O=C(Nc1ccccc1-c1nnn(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885414
Phase Preclinical
Structure Type MOL
InChI Key MKOUUDKLBOFZRM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.8
MW (Da)
4.14
ALogP
7
HBA
1
HBD
115.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClN6O3
MW 420.82
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.10

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