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Compound Detail

CHEMBL2312905

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CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312905
Phase Preclinical
Structure Type MOL
InChI Key UTINZRHWKIEEPU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
2.76
ALogP
7
HBA
0
HBD
84.6
PSA (Ų)
0.52
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 C23H19N3O4
MW 401.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.32

Literature References

PubMed DOI Target Context # Activities
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