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Compound Detail

CHEMBL5190841

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CCC(CN)=C1CN(c2nc(Oc3cnc(CO)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190841
Phase Preclinical
Structure Type MOL
InChI Key ZGHWWPGECGKSBN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
2.85
ALogP
9
HBA
4
HBD
138.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN8O2
MW 464.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.66

Pharmacokinetic Data

Parameter Value Units Species
CL 176.4 mL.min-1.g-1 Rattus norvegicus
CL 36.6 mL.min-1.g-1 Homo sapiens
F 20.1 % Rattus norvegicus
F 35.0 % Homo sapiens
T1/2 0.1983 hr Rattus norvegicus
T1/2 0.9633 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
34080858 10.1021/acs.jmedchem.1c00621 ADMET 6
34080858 10.1021/acs.jmedchem.1c00621 Escherichia coli 5
34080858 10.1021/acs.jmedchem.1c00621 Pseudomonas aeruginosa 3
34080858 10.1021/acs.jmedchem.1c00621 Klebsiella pneumoniae 3
34080858 10.1021/acs.jmedchem.1c00621 Staphylococcus aureus 2
34080858 10.1021/acs.jmedchem.1c00621 Staphylococcus epidermidis 2
34080858 10.1021/acs.jmedchem.1c00621 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34080858 10.1021/acs.jmedchem.1c00621 Acinetobacter baumannii 2

Data from ChEMBL 36 via Core Engine