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Compound Detail

CHEMBL100058

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O=C(CCCSC[C@H](NC(=O)CCc1ccccn1)C(=O)NCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100058
Phase Preclinical
Structure Type MOL
InChI Key VNIISOCLUUDFTB-IBGZPJMESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
1.83
ALogP
6
HBA
4
HBD
120.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O4S
MW 444.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.98

Literature References

PubMed DOI Target Context # Activities
15163181 10.1021/jm030222i No relevant target 1
15163181 10.1021/jm030222i NFF 1
15163181 10.1021/jm030222i MM96L 1

Data from ChEMBL 36 via Core Engine