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Compound Detail

CHEMBL4440179

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COc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2cc(-c3ccccc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440179
Phase Preclinical
Structure Type MOL
InChI Key IJSCVKVJIWWIGO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.32
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O4
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.82

Literature References

PubMed DOI Target Context # Activities
32081010 10.1021/acs.jmedchem.9b01681 Human immunodeficiency virus 1 1
32081010 10.1021/acs.jmedchem.9b01681 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine