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Compound Detail

CHEMBL431079

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NC(N)=NCCC[C@H]1COc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431079
Phase Preclinical
Structure Type MOL
InChI Key XWRBSZVIEWPKKN-SHSRKSKBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

679.8
MW (Da)
1.39
ALogP
8
HBA
8
HBD
242.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41N9O5
MW 679.78
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 0.28

Literature References

PubMed DOI Target Context # Activities
12139453 10.1021/jm010437x Escherichia coli 1

Data from ChEMBL 36 via Core Engine