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Compound Detail

CHEMBL453400

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O=S1(=O)CCCCN1c1nc(-c2noc(Cc3ccc(F)cc3)n2)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453400
Phase Preclinical
Structure Type MOL
InChI Key GHCVXZBYNANXFA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.05
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.50
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 C21H18FN5O4S
MW 455.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.76

Literature References

PubMed DOI Target Context # Activities
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus type 1 integrase 1
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine