| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 31 | Yes |
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
133454-47-4; D02666; Fanapt (TN); Iloperidone (USAN/INN)
4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone
Ethanone, 1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)-
Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-
| 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) | 3.95 | 3.39 | -62.26 | 1 | 6 | 1 | 66 | 427.496 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.04e-02 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 210 | 0.30 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9 | 0.36 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.36 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9 | 0.36 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| DRD1-1-E | Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 750 | 0.28 | Binding ≤ 10μM |
| SGMR1-1-E | Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic | Eukaryotes | 64 | 0.32 | Binding ≤ 10μM |
| DRD2-4-E | Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic | Eukaryotes | 110 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 0.4 | 0.42 | Binding ≤ 1μM |
| DRD1_MOUSE | Q61616 | Dopamine D1 Receptor, Mouse | 750 | 0.28 | Binding ≤ 1μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 110 | 0.31 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 110 | 0.31 | Binding ≤ 1μM |
| 5HT1A_MOUSE | Q64264 | Serotonin 1a (5-HT1a) Receptor, Mouse | 210 | 0.30 | Binding ≤ 1μM |
| 5HT2A_BOVIN | Q75Z89 | Serotonin 2a (5-HT2a) Receptor, Bovin | 9 | 0.36 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 9 | 0.36 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 9 | 0.36 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 9 | 0.36 | Binding ≤ 1μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 64 | 0.32 | Binding ≤ 1μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 0.4 | 0.42 | Binding ≤ 10μM |
| DRD1_MOUSE | Q61616 | Dopamine D1 Receptor, Mouse | 750 | 0.28 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 110 | 0.31 | Binding ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 110 | 0.31 | Binding ≤ 10μM |
| 5HT1A_MOUSE | Q64264 | Serotonin 1a (5-HT1a) Receptor, Mouse | 210 | 0.30 | Binding ≤ 10μM |
| 5HT2A_BOVIN | Q75Z89 | Serotonin 2a (5-HT2a) Receptor, Bovin | 9 | 0.36 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 9 | 0.36 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 9 | 0.36 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 9 | 0.36 | Binding ≤ 10μM |
| SGMR1_HUMAN | Q99720 | Sigma Opioid Receptor, Human | 64 | 0.32 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Dopamine receptors | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| G alpha (s) signalling events | |
| G alpha (z) signalling events | |
| Serotonin receptors |
