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Compound Detail

CHEMBL2165621

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O=C(O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165621
Phase Preclinical
Structure Type MOL
InChI Key WKZKRQKVEUAIAU-ZDUSSCGKSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.76
ALogP
5
HBA
2
HBD
97.1
PSA (Ų)
0.78
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 C18H19F3N4O3
MW 396.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.88

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
22196621 10.1021/jm2014887 Hexokinase-4 2
22196621 10.1021/jm2014887 ADMET 1
22196621 10.1021/jm2014887 Liver microsomes 1
22196621 10.1021/jm2014887 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine