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Compound Detail

CHEMBL5512502

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C=CC(=O)N(C)[C@H]1CC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5512502
Phase Preclinical
Structure Type MOL
InChI Key PTXYFWCMODABLP-IYBDPMFKSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.46
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2
MW 380.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.41

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
38712838 10.1021/acs.jmedchem.4c00220 ADMET 4
38712838 10.1021/acs.jmedchem.4c00220 Tyrosine-protein kinase BTK 1
38712838 10.1021/acs.jmedchem.4c00220 Unchecked 1

Data from ChEMBL 36 via Core Engine