| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 31 | Yes |
Popular Name: 2-Methyl-5-(2-(4-(quinolin-8-ylmethyl)piperazin-1-yl)ethoxy)quinoline 2-Methyl-5-(2-(4-(quinolin-8-ylm…
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CAS Numbers: 584555-10-2 , [584555-10-2]
2-methyl-5-[2-[4-(8-quinolinylmethyl)-1-piperazinyl]ethoxy]-quinoline
Quinoline, 2-methyl-5-[2-[4-(8-quinolinylmethyl)-1-piperazinyl]ethoxy]-
| 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) | 3.59 | 11.38 | -40.48 | 1 | 5 | 1 | 43 | 413.545 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.59 | 11.44 | -44.74 | 1 | 5 | 1 | 43 | 413.545 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.59 | 9.07 | -12.22 | 0 | 5 | 0 | 41 | 412.537 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | 11.75 | -73.88 | 2 | 5 | 2 | 44 | 414.553 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-3-E | Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 316 | 0.29 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 200 | 0.30 | Binding ≤ 10μM |
| 5HT1D-1-E | Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.41 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 316 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 316.227766 | 0.29 | Binding ≤ 1μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 199.526231 | 0.30 | Binding ≤ 1μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 0.794328235 | 0.41 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 316.227766 | 0.29 | Binding ≤ 1μM |
| 5HT1A_HUMAN | P08908 | Serotonin 1a (5-HT1a) Receptor, Human | 316.227766 | 0.29 | Binding ≤ 10μM |
| 5HT1B_HUMAN | P28222 | Serotonin 1b (5-HT1b) Receptor, Human | 199.526231 | 0.30 | Binding ≤ 10μM |
| 5HT1D_HUMAN | P28221 | Serotonin 1d (5-HT1d) Receptor, Human | 0.794328235 | 0.41 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 316.227766 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Serotonin receptors |
No pre-computed analogs available. Try a structural similarity search.