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Compound Detail

CHEMBL3526543

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Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3526543
Phase Preclinical
Structure Type MOL
InChI Key JEFQSGODDXULMW-SECBINFHSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.91
ALogP
7
HBA
3
HBD
122.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17FN4O5
MW 400.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.70

Pharmacokinetic Data

Parameter Value Units Species
AUC 4119.3 ugequiv/l.hr Homo sapiens
AUC 5006.0 ugequiv/l.hr Macaca fascicularis
AUC 12825.3 ugequiv/l.hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
21289073 10.1124/dmd.110.037341 Plasma 13
21289073 10.1124/dmd.110.037341 ADMET 8
21289073 10.1124/dmd.110.037341 Rattus norvegicus 2
21289073 10.1124/dmd.110.037341 Homo sapiens 2
22983304 10.1124/dmd.112.047340 Liver microsome 2
21989950 10.1124/dmd.111.042457 Liver cytosol 2
21289073 10.1124/dmd.110.037341 Cynomolgus monkey 2
21989950 10.1124/dmd.111.042457 Liver microsome 2
22983304 10.1124/dmd.112.047340 ADMET 1
21289073 10.1124/dmd.110.037341 Vascular endothelial growth factor receptor 2 1
21289073 10.1124/dmd.110.037341 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine