Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| August 6th, 2007 |
18 |
No
|
Other Names:
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(3-phenyl-2-propenylidene)-; 2,4,6(1H,3H,5H)Pyrimidinetrione, 5-cinnamylidene-; 5-Cinnamylidenebarbituric acid; AI3-60214; BRN 0208961; Barbituric acid, 5-cinnamylidene-; LS-24035; Meterocycle; NSC 93958
5-(3-phenylprop-2-enylidene)hexahydropyrimidine-2,4,6-trione
MFCD00047492
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MOL2
SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
1.51 |
0.36 |
-44.74 |
1 |
5 |
-1 |
86 |
241.226 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
1.51 |
0.33 |
-44.86 |
1 |
5 |
-1 |
86 |
241.226 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
1.51 |
0.32 |
-45.36 |
1 |
5 |
-1 |
86 |
241.226 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
1.05 |
2.88 |
-9.03 |
2 |
5 |
0 |
83 |
242.234 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AMPM1-2-E |
Methionine Aminopeptidase 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
9000 |
0.39 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AMPM1_HUMAN |
P53582
|
Methionine Aminopeptidase 1, Human |
9000 |
0.39 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Inactivation, recovery and regulation of the phototransduction cascade |
|
No pre-computed analogs available. Try a structural similarity search.
