Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
January 9th, 2011 |
22 |
Yes
|
Popular Name:
4-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
4-[4-[(3aR,6aS)-3,3a,4,5,6,6a-he…
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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)
|
3.73 |
9.05 |
-49.42 |
2 |
3 |
1 |
44 |
290.39 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
3.73 |
7.59 |
-6.89 |
1 |
3 |
0 |
39 |
289.382 |
2 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
324 |
0.41 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
G alpha (i) signalling events |
|
Histamine receptors |
|
Rings
-
Pyrrolidine
-
Benzene
-
1,2,3,3a,4,5,6,6a-octahydropyrro…
-
1-(4-phenylphenyl)-3,3a,4,5,6,6a…
No pre-computed analogs available. Try a structural similarity search.