Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 6th, 2010 |
25 |
Yes
|
Popular Name:
(3S,4aR,9aS)-7-chloro-3-(2,4-dichlorophenyl)-3,4,4a,9a-tetrahydro-2H-thioxanthene-1,9-dione
(3S,4aR,9aS)-7-chloro-3-(2,4-dic…
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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)
|
5.17 |
13.35 |
-11.75 |
0 |
2 |
0 |
34 |
411.737 |
1 |
↓
|
|
Hi
High (pH 8-9.5)
|
5.75 |
12.52 |
-45.39 |
0 |
2 |
-1 |
40 |
410.729 |
1 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50426-1-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other |
Other |
16 |
0.44 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50426 |
Z50426
|
Plasmodium Falciparum (isolate K1 / Thailand) |
16 |
0.44 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
