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Compound Detail

CHEMBL1917834

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CC(C)=NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917834
Phase Preclinical
Structure Type MOL
InChI Key TWWSDRCYMKBYRO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.42
ALogP
5
HBA
2
HBD
113.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N5O3
MW 387.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.96

Literature References

PubMed DOI Target Context # Activities
21944971 10.1016/j.bmc.2011.08.059 MCF7 1
21944971 10.1016/j.bmc.2011.08.059 UACC-62 1
21944971 10.1016/j.bmc.2011.08.059 NON-PROTEIN TARGET 1
21944971 10.1016/j.bmc.2011.08.059 OVCAR 1
21944971 10.1016/j.bmc.2011.08.059 K562 1
21944971 10.1016/j.bmc.2011.08.059 NCI-H460 1
21944971 10.1016/j.bmc.2011.08.059 HT-29 1
21944971 10.1016/j.bmc.2011.08.059 786-0 1

Data from ChEMBL 36 via Core Engine