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Compound Detail

CHEMBL5401400

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CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)CC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401400
Phase Preclinical
Structure Type MOL
InChI Key MOIJAHWAZFJXSM-VEXUSMLFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

692.7
MW (Da)
1.79
ALogP
11
HBA
4
HBD
216.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H40N4O11
MW 692.72
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.08

Literature References

PubMed DOI Target Context # Activities
38389870 10.1039/d3md00649b ATP-dependent translocase ABCB1 2
38389870 10.1039/d3md00649b Caco-2 1

Data from ChEMBL 36 via Core Engine