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Compound Detail

CHEMBL4639550

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COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(OC(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639550
Phase Preclinical
Structure Type MOL
InChI Key SDKPYUVMRXCYRP-DLFZDVPBSA-N
0
Targets
0
Activities
0
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

580.6
MW (Da)
5.54
ALogP
8
HBA
1
HBD
100.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31F3N4O4
MW 580.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.04

Pharmacokinetic Data

Parameter Value Units Species
AUC 8600.0 ng.hr.mL-1 Mus musculus
CL 13.0 mL.min-1.kg-1 Mus musculus
F 66.0 % Mus musculus

Literature References

PubMed DOI Target Context # Activities
31810890 10.1016/j.bmc.2019.115213 ADMET 6
31810890 10.1016/j.bmc.2019.115213 Mycobacterium tuberculosis 3
31810890 10.1016/j.bmc.2019.115213 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31810890 10.1016/j.bmc.2019.115213 Vero 1

Data from ChEMBL 36 via Core Engine