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Compound Detail

CHEMBL2441116

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O=C1C=C(NCc2cn(CCN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441116
Phase Preclinical
Structure Type MOL
InChI Key FUBVKLXKLXEMNO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
1.63
ALogP
8
HBA
1
HBD
114.3
PSA (Ų)
0.59
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 C23H17N5O4
MW 427.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.68

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24074878 10.1016/j.bmc.2013.08.055 Trypanosoma cruzi 1
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine