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Compound Detail

CHEMBL508186

GLYCOCITRINE I
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COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508186
Name GLYCOCITRINE I
Phase Preclinical
Structure Type MOL
InChI Key ICOVYJLPIYGGGL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.62
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO4
MW 339.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.76

Literature References

PubMed DOI Target Context # Activities
10217715 10.1021/np980504z A549 1
10217715 10.1021/np980504z B16 1
10217715 10.1021/np980504z CCRF-HSB-2 1
10217715 10.1021/np980504z TGBC11TKB 1
29975532 10.1021/acs.jnatprod.7b00938 A549 1
29975532 10.1021/acs.jnatprod.7b00938 MDA-MB-231 1
29975532 10.1021/acs.jnatprod.7b00938 HepG2 1

Data from ChEMBL 36 via Core Engine