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Compound Detail

CHEMBL96380

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc21)CCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96380
Phase Preclinical
Structure Type MOL
InChI Key INFUVESLKDFMDB-JSMLVZMDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

801.0
MW (Da)
3.74
ALogP
8
HBA
4
HBD
197.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H52N6O8S
MW 800.98
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness -0.55

Literature References

PubMed DOI Target Context # Activities
9667970 10.1021/jm980068d Human rhinovirus A protease 2
9667970 10.1021/jm980068d HeLa 2

Data from ChEMBL 36 via Core Engine