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Compound Detail

CHEMBL4101307

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O=C(NCCCc1ccc(-c2ccc(CCCNC(=O)c3cc(O)cc(O)c3)s2)s1)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101307
Phase Preclinical
Structure Type MOL
InChI Key XBISQJLBXUYKGD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

552.7
MW (Da)
5.02
ALogP
8
HBA
6
HBD
139.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O6S2
MW 552.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.36

Literature References

PubMed DOI Target Context # Activities
28246043 10.1016/j.ejmech.2017.02.040 Unchecked 1
28246043 10.1016/j.ejmech.2017.02.040 MDCK 1

Data from ChEMBL 36 via Core Engine