| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 22 | Yes |
Popular Name: Alosetron Alosetron
Find On: PubMed — Wikipedia — Google
CAS Numbers: 122852-42-0 , 122852-42-0; 122852-69-1 , 122852-69-1 , 132414-02-9 , [122852-42-0] , [122852-69-1]
4-yl)methyl]-, monohydrochloride (9CI)
122852-42-0; Alosetron (INN); D07129
1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol
2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one hydrochloride
ALOSETRON HCl; CPD000469211; SAM001246782
Alosetron hydrochloride (USAN)
Alosetron hydrochloride [USAN]
CPD000469211; SAM001246782; alosetron monohydrochloride
| 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) | 1.25 | 8.94 | -44.5 | 2 | 5 | 1 | 55 | 295.366 | 2 | ↓ |
| Ref Reference (pH 7) | 1.25 | 8.94 | -43.84 | 2 | 5 | 1 | 55 | 295.366 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 8.47 | -18.57 | 1 | 5 | 0 | 54 | 294.358 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 8.56 | -26.6 | 1 | 5 | 0 | 54 | 294.358 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.38e-01 g/l | DrugBank-withdrawn |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP04894a; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP04894a; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3162 | 0.35 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 5490 | 0.33 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2B6-3-E | Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 600 | 0.40 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 0.5 | 0.59 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2300 | 0.36 | Binding ≤ 10μM |
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 0.5 | 0.59 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 10000 | 0.32 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 600 | 0.40 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Fatty acids | |
| Ligand-gated ion channel transport | |
| Methylation | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
