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Compound Detail

CHEMBL450155

SECANTIOQUINE
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COc1cc2c(cc1Oc1c(O)c(OC)cc3c1[C@H](Cc1ccc(OC)c(-c4cc(C=O)ccc4O)c1)N(C)CC3)C(=O)N(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450155
Name SECANTIOQUINE
Phase Preclinical
Structure Type MOL
InChI Key ZOBAYWQPWZMJPP-NDEPHWFRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

638.7
MW (Da)
5.80
ALogP
9
HBA
2
HBD
118.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H38N2O8
MW 638.72
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness 0.97

Literature References

PubMed DOI Target Context # Activities
8676127 10.1021/np50124a001 Sodium-dependent dopamine transporter 1
8676127 10.1021/np50124a001 Unchecked 1

Data from ChEMBL 36 via Core Engine