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Compound Detail

CHEMBL100992

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COC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100992
Phase Preclinical
Structure Type MOL
InChI Key XMDXEWGDSLLCLI-LKGUXBDMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
-1.94
ALogP
13
HBA
4
HBD
183.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N7O6
MW 405.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.15

Literature References

PubMed DOI Target Context # Activities
12270178 10.1016/s0960-894x(02)00609-1 Adenosine receptor A2a 2

Data from ChEMBL 36 via Core Engine