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Compound Detail

CHEMBL4472763

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COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c(O)c2OC)SCC(=O)N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472763
Phase Preclinical
Structure Type MOL
InChI Key VYRLOMIVJRYCPG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.80
ALogP
6
HBA
2
HBD
77.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5S
MW 423.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.31

Literature References

PubMed DOI Target Context # Activities
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1975 1
31820976 10.1021/acs.jnatprod.9b00963 Hep 3B2 1
31820976 10.1021/acs.jnatprod.9b00963 HCT-116 1
31820976 10.1021/acs.jnatprod.9b00963 Unchecked 1
31820976 10.1021/acs.jnatprod.9b00963 DU-145 1
31820976 10.1021/acs.jnatprod.9b00963 MKN-45 1
31820976 10.1021/acs.jnatprod.9b00963 MCF7 1
31820976 10.1021/acs.jnatprod.9b00963 HCC1954 1
31820976 10.1021/acs.jnatprod.9b00963 U-251 1
31820976 10.1021/acs.jnatprod.9b00963 A-431 1
31820976 10.1021/acs.jnatprod.9b00963 HL-60 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-N87 1
31820976 10.1021/acs.jnatprod.9b00963 MDA-MB-468 1
31820976 10.1021/acs.jnatprod.9b00963 B16-F10 1
31820976 10.1021/acs.jnatprod.9b00963 HuCCT-1 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1299 1
31820976 10.1021/acs.jnatprod.9b00963 BT-474 1
31820976 10.1021/acs.jnatprod.9b00963 A549 1
31820976 10.1021/acs.jnatprod.9b00963 K562 1
31820976 10.1021/acs.jnatprod.9b00963 MV4-11 1

Data from ChEMBL 36 via Core Engine