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Compound Detail

CHEMBL462279

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COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1Cn1nc(C)c([N+](=O)[O-])c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462279
Phase Preclinical
Structure Type MOL
InChI Key QVVAQRWYALQAMP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.28
ALogP
9
HBA
1
HBD
146.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O5
MW 449.47
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.66

Literature References

PubMed DOI Target Context # Activities
18783202 10.1021/jm800539g Serine/threonine-protein kinase B-raf 1

Data from ChEMBL 36 via Core Engine