Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| September 23rd, 2008 |
34 |
No
|
Other Names:
1-Hexadecylthio-2-methoxymethyl-rac-glycero-3-phosphocholine; 3,5-Dioxa-9-thia-4-phosphapentacosan-1-aminium, 4-hydroxy-7-(methoxymethyl)-N,N,N-trimethyl-, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-; 3,5-Dioxa-9-thia-4-phosphapentacosan-1-aminium, 4-hydroxy-7
83519-04-4; D04504; Ilmofosine (USAN/INN)
BM 41.440
BM-41440
Ilmofosine
Ilmofosine (INN
LS-187338
USAN)
Download:
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)
|
3.72 |
19.79 |
-46.4 |
0 |
6 |
0 |
68 |
525.777 |
26 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z80224-10-O |
MCF7 (Breast Carcinoma Cells) (cluster #10 Of 14), Other |
Other |
2000 |
0.23 |
Functional ≤ 10μM
|
|
Z80682-6-O |
A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other |
Other |
10000 |
0.21 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
