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Compound Detail

CHEMBL85131

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O=C(O)COc1cc(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85131
Phase Preclinical
Structure Type MOL
InChI Key BNUZSVYMVLGJGL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
0.93
ALogP
8
HBA
4
HBD
151.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O8S
MW 448.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.89

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00476-3 Homo sapiens 1
- 10.1016/0960-894X(96)00476-3 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine