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Compound Detail

CHEMBL18006

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COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18006
Phase Preclinical
Structure Type MOL
InChI Key KBKKDVJPBSYMDW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.56
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O4
MW 442.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.44

Literature References

PubMed DOI Target Context # Activities
9111292 10.1021/jm960449w Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine