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Compound Detail

CHEMBL5537075

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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNC(=O)C1CCCCN1Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5537075
Phase Preclinical
Structure Type MOL
InChI Key KKDNYTTVCILSRI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

789.4
MW (Da)
9.55
ALogP
9
HBA
2
HBD
110.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H46ClFN6O4
MW 789.35
Aromatic Rings 6
Heavy Atoms 57
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
38739112 10.1021/acs.jmedchem.4c00128 Epidermal growth factor receptor 2
38739112 10.1021/acs.jmedchem.4c00128 Unchecked 2
38739112 10.1021/acs.jmedchem.4c00128 U-87 MG 1
38739112 10.1021/acs.jmedchem.4c00128 U-251 1

Data from ChEMBL 36 via Core Engine