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Compound Detail

CHEMBL1779518

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779518
Phase Preclinical
Structure Type MOL
InChI Key WILASHFSCPOODJ-UHFFFAOYSA-N
Parent Compound CHEMBL1789401
Active Moiety CHEMBL1789401
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

630.7
MW (Da)
6.06
ALogP
7
HBA
3
HBD
130.1
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 C39H35F3N4O8
MW 744.72
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.07

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