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Compound Detail

CHEMBL5598496

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O=C(NOCCO)c1cc2c(ncn2Cc2cccc(NC(=O)C3CCCC3)c2)c(F)c1Nc1ccc(C2CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598496
Phase Preclinical
Structure Type MOL
InChI Key CBNPEFYYZBCUBK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

589.6
MW (Da)
5.77
ALogP
7
HBA
4
HBD
117.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33F2N5O4
MW 589.64
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.37

Literature References

PubMed DOI Target Context # Activities
39166848 10.1021/acs.jmedchem.4c00860 MIA PaCa-2 2
39166848 10.1021/acs.jmedchem.4c00860 HCT-116 2
39166848 10.1021/acs.jmedchem.4c00860 Dual specificity mitogen-activated protein kinase kinase 1 1
39166848 10.1021/acs.jmedchem.4c00860 Serine/threonine-protein kinase B-raf 1

Data from ChEMBL 36 via Core Engine