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Compound Detail

CHEMBL2165044

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COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165044
Phase Preclinical
Structure Type MOL
InChI Key OZMJSHHWBZKOGS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.00
ALogP
8
HBA
1
HBD
102.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N7O
MW 323.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.59

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.g-1 Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
22548365 10.1021/jm300184s Serine/threonine-protein kinase B-raf 1
22548365 10.1021/jm300184s Liver microsomes 1
22548365 10.1021/jm300184s Molecular identity unknown 1
22548365 10.1021/jm300184s Serine/threonine-protein kinase mTOR 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22548365 10.1021/jm300184s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine