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Compound Detail

CHEMBL2180596

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C[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180596
Phase Preclinical
Structure Type MOL
InChI Key UPDKSRKBFKJJPU-OAHLLOKOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

479.4
MW (Da)
5.63
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20BrFN4O
MW 479.35
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
23098137 10.1021/jm300667v HCT-116 2
23098137 10.1021/jm300667v Human immunodeficiency virus type 1 integrase 2
23098137 10.1021/jm300667v MCF7 1
23098137 10.1021/jm300667v MDA-MB-435 1
23098137 10.1021/jm300667v ADMET 1
23098137 10.1021/jm300667v C8166 1
23098137 10.1021/jm300667v Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine