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Compound Detail

CHEMBL4173596

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O=S(=O)(Cc1ccc(OC(F)(F)F)cc1)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173596
Phase Preclinical
Structure Type MOL
InChI Key JONJZZJXAZRXOX-BKJQLSFMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
4.68
ALogP
5
HBA
1
HBD
61.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38F3N3O3S
MW 541.68
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -0.42

Literature References

PubMed DOI Target Context # Activities
29152054 10.1021/acsmedchemlett.7b00376 Human immunodeficiency virus 1 1
29152054 10.1021/acsmedchemlett.7b00376 MT4 1

Data from ChEMBL 36 via Core Engine