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Compound Detail

CHEMBL3356402

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O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356402
Phase Preclinical
Structure Type MOL
InChI Key IZFUPPZOBLFMFM-CQSZACIVSA-N
0
Targets
0
Activities
0
Assay Types
8
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
2.82
ALogP
5
HBA
3
HBD
102.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F3N3O4
MW 409.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.61

Pharmacokinetic Data

Parameter Value Units Species
AUC 1230.0 ng.hr.mL-1 Mus musculus
AUC 70.0 ng.hr.mL-1 Mus musculus
Cmax 40.0 nM Mus musculus
Fu 0.108 - Mus musculus
T1/2 0.25 hr Mus musculus
T1/2 1.79 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.42 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
25497965 10.1016/j.bmc.2014.11.018 Mus musculus 7
25497965 10.1016/j.bmc.2014.11.018 Bombesin receptor subtype-3 2
25497965 10.1016/j.bmc.2014.11.018 No relevant target 2
25497965 10.1016/j.bmc.2014.11.018 Plasma 1

Data from ChEMBL 36 via Core Engine