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Compound Detail

CHEMBL2326740

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CN1CCN(CCOc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326740
Phase Preclinical
Structure Type MOL
InChI Key QMVUHHNZLJOYBY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
3.78
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Cl2N4O4
MW 453.33
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.04

Literature References

PubMed DOI Target Context # Activities
30954430 10.1016/j.bmcl.2019.03.032 Enterobacter cloacae 7
30954430 10.1016/j.bmcl.2019.03.032 Klebsiella pneumoniae 6
30954430 10.1016/j.bmcl.2019.03.032 Klebsiella aerogenes 2
23459613 10.1021/ml3003082 PANC-1 1
23459613 10.1021/ml3003082 ASPC1 1
23459613 10.1021/ml3003082 MDA-MB-231 1
23459613 10.1021/ml3003082 MCF7 1
30954430 10.1016/j.bmcl.2019.03.032 Escherichia coli 1

Data from ChEMBL 36 via Core Engine