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Compound Detail

CHEMBL239813

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COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]5Cc6c(N(C)C)ccc(O)c6C(=O)C5=C(O)[C@]4(O)C3=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239813
Phase Preclinical
Structure Type MOL
InChI Key NTPVARYVJAKTRW-VNQYIVHFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

844.9
MW (Da)
2.48
ALogP
15
HBA
6
HBD
225.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H49FN6O11
MW 844.89
Aromatic Rings 3
Heavy Atoms 61
NP-Likeness 0.37

Literature References

PubMed DOI Target Context # Activities
17376679 10.1016/j.bmcl.2006.11.055 Human immunodeficiency virus type 1 integrase 2
17376679 10.1016/j.bmcl.2006.11.055 CCRF-CEM 1
17376679 10.1016/j.bmcl.2006.11.055 Mycobacterium tuberculosis 1
17376679 10.1016/j.bmcl.2006.11.055 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine