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Compound Detail

CHEMBL401781

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CCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)c1nnc(-c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401781
Phase Preclinical
Structure Type MOL
InChI Key PTWWETUOTKEJSZ-ZEQRLZLVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

597.7
MW (Da)
2.62
ALogP
9
HBA
2
HBD
160.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N5O7S
MW 597.69
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
18053726 10.1016/j.bmc.2007.11.015 Cathepsin S 1

Data from ChEMBL 36 via Core Engine