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Compound Detail

CHEMBL452221

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CC(C)=CCc1c2c(c3c(c1O)c(=O)c1ccccc1n3C)C=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452221
Phase Preclinical
Structure Type MOL
InChI Key OPRNQHJZMXYHPD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
5.09
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO3
MW 375.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 2.21

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