Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 8th, 2004 |
24 |
No
|
Other Names:
1,3,5-Triazine, 2,4-diamino-1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-, hydrochloride; 4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(2,4,5-trichlorophenoxypropyloxy)-1,3,5-triazine HCl; BRL 6231; LS-155300
1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-; 1,6-Dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)-propoxy)-1,3,5-triazine-2 ,4-diamine; 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
BRL-51084
BRL-6231
DCL001030
DNC001516
DNC011240
Ustekinumab
WR99210
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)
|
2.33 |
-4.73 |
-7.48 |
4 |
7 |
0 |
98 |
394.69 |
6 |
↓
|
Vendor Notes
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
DRTS-3-E |
Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1 |
0.53 |
Binding ≤ 10μM
|
|
DYR-2-E |
Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
|
Z50425-9-O |
Plasmodium Falciparum (cluster #9 Of 22), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
E2F mediated regulation of DNA replication |
|
|
G1/S-Specific Transcription |
|
|
Metabolism of folate and pterines |
|
|
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
|
No pre-computed analogs available. Try a structural similarity search.
