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Compound Detail

CHEMBL4787117

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Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787117
Phase Preclinical
Structure Type MOL
InChI Key SHKDIUISNZPHAK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
5
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.07
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N6O
MW 408.46
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.13

Pharmacokinetic Data

Parameter Value Units Species
AUC 920.0 ng.hr.mL-1 Mus musculus
CL 38.0 mL.min-1.g-1 Homo sapiens
Cmax 1395.49 nM Mus musculus
T1/2 1.3 hr Mus musculus
Tmax 0.5 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
33479690 10.1039/d0md00103a ADMET 10
33479690 10.1039/d0md00103a Trypanosoma brucei brucei 3
33479690 10.1039/d0md00103a No relevant target 2
33479690 10.1039/d0md00103a MRC5 1

Data from ChEMBL 36 via Core Engine