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Compound Detail

CHEMBL4453836

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COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N\OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453836
Phase Preclinical
Structure Type MOL
InChI Key DBJFLKFIZSSFKH-HTSONPTDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

637.8
MW (Da)
6.02
ALogP
8
HBA
2
HBD
123.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35N3O6S
MW 637.76
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.69

Literature References

PubMed DOI Target Context # Activities
31999451 10.1021/acs.jmedchem.9b01386 Indoleamine 2,3-dioxygenase 1 1
31999451 10.1021/acs.jmedchem.9b01386 HCT-116 1
31999451 10.1021/acs.jmedchem.9b01386 SK-OV-3 1
31999451 10.1021/acs.jmedchem.9b01386 A549 1
31999451 10.1021/acs.jmedchem.9b01386 HepG2 1

Data from ChEMBL 36 via Core Engine