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Compound Detail

CHEMBL454827

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COc1cc2c(c3[nH]c4ccccc4c(=O)c13)C=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454827
Phase Preclinical
Structure Type MOL
InChI Key NEYQKEUFRBPEJP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.87
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO3
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.82

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