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Compound Detail

CHEMBL4090306

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CC(C)C[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](/C=C/C#N)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090306
Phase Preclinical
Structure Type MOL
InChI Key YNOMGHNFKJUBLS-CSPIVVFSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.43
ALogP
6
HBA
2
HBD
134.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O5
MW 478.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.29

Literature References

PubMed DOI Target Context # Activities
28763614 10.1021/acs.jmedchem.7b00405 Rhodesain 4
28763614 10.1021/acs.jmedchem.7b00405 Procathepsin L 3
28763614 10.1021/acs.jmedchem.7b00405 Plasmodium falciparum 1
28763614 10.1021/acs.jmedchem.7b00405 Falcipain 2 1

Data from ChEMBL 36 via Core Engine