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Compound Detail

CHEMBL3794367

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COc1ccc(C(C)(C)c2cnc(SCCOc3ccc4[nH]ncc4c3)n2-c2ccc(F)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794367
Phase Preclinical
Structure Type MOL
InChI Key RSZDNBVSRZHLCV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
6.40
ALogP
7
HBA
1
HBD
74.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29FN4O3S
MW 532.64
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.58

Literature References

PubMed DOI Target Context # Activities
26819665 10.1021/acsmedchemlett.5b00323 G-protein coupled bile acid receptor 1 1

Data from ChEMBL 36 via Core Engine