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Compound Detail

CHEMBL4129049

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O=C(CCn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)Nc1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129049
Phase Preclinical
Structure Type MOL
InChI Key TXDVJISHYFQWDE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.32
ALogP
6
HBA
1
HBD
84.3
PSA (Ų)
0.50
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 C21H22N4O3S
MW 410.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.06

Literature References

PubMed DOI Target Context # Activities
28648953 10.1016/j.ejmech.2017.06.025 PC-3 1
28648953 10.1016/j.ejmech.2017.06.025 DU-145 1
28648953 10.1016/j.ejmech.2017.06.025 A549 1
28648953 10.1016/j.ejmech.2017.06.025 HCT-15 1

Data from ChEMBL 36 via Core Engine