| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 22nd, 2010 | 23 | Yes |
Popular Name: N-(2-Methoxybenzyl)-2-(2,5-dimethoxy-4-iodophenyl)ethanamine hydrochloride N-(2-Methoxybenzyl)-2-(2,5-dimet…
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CAS Numbers: 1043868-97-8 , 919797-19-6
N-(2-Methoxybenzyl)-2-(2,5-dimethoxy-4-iodophenyl)ethanaminehydrochloride
N-(2-methoxybenzyl)-2-(4-iodo-2,5-dimethoxyphenyl)ethanamine
| 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) | 4.36 | 6.8 | -6.32 | 1 | 4 | 0 | 40 | 427.282 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.36 | 8.18 | -42.64 | 2 | 4 | 1 | 44 | 428.29 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 231 | 0.40 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| 5HT6R-1-E | Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 73 | 0.43 | Binding ≤ 10μM |
| HRH1-2-E | Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 189 | 0.41 | Binding ≤ 10μM |
| OPRK-1-E | Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 288 | 0.40 | Binding ≤ 10μM |
| OPRM-1-E | Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 82 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 189 | 0.41 | Binding ≤ 1μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 288 | 0.40 | Binding ≤ 1μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 82 | 0.43 | Binding ≤ 1μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.1 | 0.61 | Binding ≤ 1μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 231 | 0.40 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2 | 0.53 | Binding ≤ 1μM |
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 73 | 0.43 | Binding ≤ 1μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 189 | 0.41 | Binding ≤ 10μM |
| OPRK_HUMAN | P41145 | Kappa Opioid Receptor, Human | 288 | 0.40 | Binding ≤ 10μM |
| OPRM_HUMAN | P35372 | Mu Opioid Receptor, Human | 82 | 0.43 | Binding ≤ 10μM |
| 5HT2A_HUMAN | P28223 | Serotonin 2a (5-HT2a) Receptor, Human | 0.1 | 0.61 | Binding ≤ 10μM |
| 5HT2B_HUMAN | P41595 | Serotonin 2b (5-HT2b) Receptor, Human | 231 | 0.40 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 2 | 0.53 | Binding ≤ 10μM |
| 5HT6R_HUMAN | P50406 | Serotonin 6 (5-HT6) Receptor, Human | 73 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| G-protein activation | |
| Histamine receptors | |
| Opioid Signalling | |
| Peptide ligand-binding receptors | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.