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Compound Detail

CHEMBL458068

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CC(C)c1ccc(CCNS(=O)(=O)c2cc(/C(N)=N/O)ccc2O)c(OCC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458068
Phase Preclinical
Structure Type MOL
InChI Key MXXXNWCIAYMPGU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.59
ALogP
7
HBA
5
HBD
171.5
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O7S
MW 451.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.95

Pharmacokinetic Data

Parameter Value Units Species
CL 7.5 ml/min Rattus norvegicus
F 9.2 % Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
18667303 10.1016/j.bmcl.2008.07.009 Rattus norvegicus 3
18667303 10.1016/j.bmcl.2008.07.009 Coagulation factor X 1
18667303 10.1016/j.bmcl.2008.07.009 Plasma 1

Data from ChEMBL 36 via Core Engine