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Compound Detail

CHEMBL2159019

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N=C1Sc2cc(-c3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)ccc2C2=NCCCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159019
Phase Preclinical
Structure Type MOL
InChI Key JPHDEQFANJSRDC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
5.07
ALogP
4
HBA
2
HBD
72.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F3N4OS
MW 428.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.56

Literature References

PubMed DOI Target Context # Activities
23022280 10.1016/j.bmc.2012.08.030 Human immunodeficiency virus 1 1
23022280 10.1016/j.bmc.2012.08.030 HeLa 1

Data from ChEMBL 36 via Core Engine