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Compound Detail

CHEMBL2172296

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CC(=O)Nc1ccc2c3c(n(CCCN=[N+]=[N-])c(=O)c2c1)-c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172296
Phase Preclinical
Structure Type MOL
InChI Key VQVWPZPBKLGGKL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
116.9
PSA (Ų)
0.24
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 C21H17N5O3
MW 387.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.28

Literature References

PubMed DOI Target Context # Activities
22712432 10.1021/jm3006806 Retinoic acid receptor RXR-alpha 1
22712432 10.1021/jm3006806 HEK293 1
22712432 10.1021/jm3006806 COS-1 1
22712432 10.1021/jm3006806 Unchecked 1
23259865 10.1021/jm3014458 DNA topoisomerase 1 1
23259865 10.1021/jm3014458 Tyrosyl-DNA phosphodiesterase 1 1
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 1

Data from ChEMBL 36 via Core Engine