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Compound Detail

CHEMBL48781

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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@@H](/C=C/[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48781
Phase Preclinical
Structure Type MOL
InChI Key QWLVQDXAULJUAE-CADBDOBPSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

708.0
MW (Da)
5.44
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H53N3O5S2
MW 708.00
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 0.08

Literature References

PubMed DOI Target Context # Activities
12699395 10.1021/jm020537i MT2 2

Data from ChEMBL 36 via Core Engine