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Compound Detail

CHEMBL3964280

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O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3964280
Phase Preclinical
Structure Type MOL
InChI Key TUEHSYITVOLOMC-NXVVXOECSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
5.28
ALogP
5
HBA
4
HBD
141.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H22N4O5S
MW 538.59
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.28

Literature References

PubMed DOI Target Context # Activities
27573544 10.1016/j.ejmech.2016.08.026 Aurora kinase A 1
27573544 10.1016/j.ejmech.2016.08.026 Aurora kinase B 1
27573544 10.1016/j.ejmech.2016.08.026 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine