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Compound Detail

CHEMBL4175372

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O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NCCCCN1CCC[C@@H]2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175372
Phase Preclinical
Structure Type MOL
InChI Key WKXIYGXIAUNCBW-ODUUQCBNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
4.39
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40F3N3O3S
MW 555.71
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness -0.45

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