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Compound Detail

CHEMBL390775

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C(F)(F)F)ncnc32)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390775
Phase Preclinical
Structure Type MOL
InChI Key RGSSTMBSHMWWOS-PKNZVCHQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
1.07
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5O4
MW 425.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.02

Literature References

PubMed DOI Target Context # Activities
17418578 10.1016/j.bmc.2007.03.038 Amaranthus 1
17418578 10.1016/j.bmc.2007.03.038 Triticum aestivum 1
17418578 10.1016/j.bmc.2007.03.038 HOS 1
17418578 10.1016/j.bmc.2007.03.038 K562 1
17418578 10.1016/j.bmc.2007.03.038 NON-PROTEIN TARGET 1
17418578 10.1016/j.bmc.2007.03.038 CCRF-CEM 1
17418578 10.1016/j.bmc.2007.03.038 HL-60 1
17418578 10.1016/j.bmc.2007.03.038 G-361 1
17418578 10.1016/j.bmc.2007.03.038 B16 1
17418578 10.1016/j.bmc.2007.03.038 ADMET 1

Data from ChEMBL 36 via Core Engine