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Compound Detail

CHEMBL5557058

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COC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557058
Phase Preclinical
Structure Type MOL
InChI Key GUWKSSYTKOMQOX-AVAOGFIGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

551.6
MW (Da)
5.16
ALogP
9
HBA
0
HBD
100.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33N7O3
MW 551.65
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.81

Literature References

PubMed DOI Target Context # Activities
38820338 10.1021/acs.jmedchem.4c00978 Receptor tyrosine-protein kinase erbB-2 1
38820338 10.1021/acs.jmedchem.4c00978 Unchecked 1
38820338 10.1021/acs.jmedchem.4c00978 Epidermal growth factor receptor 1
38820338 10.1021/acs.jmedchem.4c00978 ADMET 1

Data from ChEMBL 36 via Core Engine