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Compound Detail

CHEMBL1779523

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COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779523
Phase Preclinical
Structure Type MOL
InChI Key ZHXJGTWCMFAFFZ-UHFFFAOYSA-N
Parent Compound CHEMBL1789432
Active Moiety CHEMBL1789432
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

762.9
MW (Da)
6.11
ALogP
10
HBA
3
HBD
157.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H47F3N4O11
MW 876.88
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness -1.01

Literature References

PubMed DOI Target Context # Activities
21570282 10.1016/j.bmcl.2011.04.094 ATP-dependent translocase ABCB1 1
21570282 10.1016/j.bmcl.2011.04.094 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine