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Compound Detail

CHEMBL5400180

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[2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3C)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400180
Phase Preclinical
Structure Type MOL
InChI Key GHNKMMHZVXREJA-YUPGOKPYSA-N
Parent Compound CHEMBL5498860
Active Moiety CHEMBL5498860
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

644.7
MW (Da)
5.86
ALogP
8
HBA
1
HBD
77.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H32F4N6O2
MW 646.69
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.27

Literature References

PubMed DOI Target Context # Activities
37921024 10.1021/acs.jmedchem.3c01724 ASPC1 1
37921024 10.1021/acs.jmedchem.3c01724 AGS 1
37921024 10.1021/acs.jmedchem.3c01724 A549 1
37921024 10.1021/acs.jmedchem.3c01724 NCI-H1299 1

Data from ChEMBL 36 via Core Engine