Moloka'Iamine

Details

• Internal ID: 9f71c2de-7f91-406c-9362-5ba282e37242
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propan-1-amine
• SMILES (Canonical): C1=C(C=C(C(=C1Br)OCCCN)Br)CCN
• SMILES (Isomeric): C1=C(C=C(C(=C1Br)OCCCN)Br)CCN
• InChI: InChI=1S/C11H16Br2N2O/c12-9-6-8(2-4-15)7-10(13)11(9)16-5-1-3-14/h6-7H,1-5,14-15H2
• InChI Key: GEEVJNJYEZHGHA-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆Br₂N₂O
• Molecular Weight: 352.07 g/mol
• Exact Mass: 351.96089 g/mol
• Topological Polar Surface Area (TPSA): 61.30 Ų
• XlogP: 2.00

Synonyms

• CHEMBL509904
• SCHEMBL4303268
• GEEVJNJYEZHGHA-UHFFFAOYSA-
• 4-(3-aminopropoxy)-3 ,5-dibromobenzeneethanamine
• 3-[4-(2-AMINOETHYL)-2,6-DIBROMOPHENOXY]PROPAN-1-AMINE
• InChI=1/C11H16Br2N2O/c12-9-6-8(2-4-15)7-10(13)11(9)16-5-1-3-14/h6-7H,1-5,14-15H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.13%	99.17%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	90.24%	94.01%
CHEMBL4581	P52732	Kinesin-like protein 1	90.08%	93.18%
CHEMBL2885	P07451	Carbonic anhydrase III	88.59%	87.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.22%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.47%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.77%	89.34%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.94%	80.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.31%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.27%	97.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.59%	97.23%
CHEMBL3891	P07384	Calpain 1	80.40%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10712937
• LOTUS: LTS0081098
• wikiData: Q104401496