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Compound Detail

CHEMBL4228559

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O=C(CN1CCCC(c2cn(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)nn2)C1)N1CC=C(c2ccc(-c3ncccn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228559
Phase Preclinical
Structure Type MOL
InChI Key QBSIKUKWHFIUFS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

639.7
MW (Da)
5.90
ALogP
8
HBA
1
HBD
108.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H34FN9O
MW 639.74
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -1.78

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
29748051 10.1016/j.bmcl.2018.04.063 Rattus norvegicus 1
29748051 10.1016/j.bmcl.2018.04.063 Mitogen-activated protein kinase 1 1

Data from ChEMBL 36 via Core Engine