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Compound Detail

CHEMBL4877353

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)nc2)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877353
Phase Preclinical
Structure Type MOL
InChI Key KZARESIGBSZULW-CRICUBBOSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.98
ALogP
5
HBA
3
HBD
67.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32F3N5O
MW 487.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.61

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.kg-1 Homo sapiens
CL 23.0 mL.min-1.kg-1 Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
34251202 10.1021/acs.jmedchem.1c00847 Estrogen receptor 2
34251202 10.1021/acs.jmedchem.1c00847 ADMET 2
34251202 10.1021/acs.jmedchem.1c00847 MCF7 1
34251202 10.1021/acs.jmedchem.1c00847 No relevant target 1

Data from ChEMBL 36 via Core Engine