| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 23 | Yes |
28911-01-5; D00387; Halcion (TN); Triazolam (JAN/USP/INN)
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-methyl-
4H-s-Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(o-chlorophenyl)-1-methyl-
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-methyl-
8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
8-Chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
8-Chloro-6-(o-chlorophenyl)-1-methyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine
8-Chloro-6-(o-chlorophenyl)-1-methyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
8-Chloro-6-[2-chlorophenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
| 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) | 2.92 | 9.32 | -12.24 | 0 | 4 | 0 | 43 | 343.217 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.92 | 10.24 | -35.62 | 1 | 4 | 1 | 45 | 344.225 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.83e-02 g/l | DrugBank-withdrawn |
| Patent Database Links | EP0769300; EP1438962; EP1731142; EP1785145; EP1990639; US2004142904; US2007184076; US2007185018; US2007207222; US2007225379; US2008268071; US2008293695; WO2007103687; WO2007112581; WO2007128349 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1-1-E | GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| GBRA2-1-E | GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| GBRA3-1-E | GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| GBRA5-6-E | GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| Z104301-1-O | GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other | Other | 2086 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 0.8 | 0.55 | Binding ≤ 1μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 0.59 | 0.56 | Binding ≤ 1μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 1.43 | 0.54 | Binding ≤ 1μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 1.54 | 0.54 | Binding ≤ 1μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 0.59 | 0.56 | Binding ≤ 1μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 0.59 | 0.56 | Binding ≤ 1μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 0.8 | 0.55 | Binding ≤ 1μM |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 0.8 | 0.55 | Binding ≤ 10μM |
| GBRA2_HUMAN | P47869 | GABA Receptor Alpha-2 Subunit, Human | 0.59 | 0.56 | Binding ≤ 10μM |
| GBRA3_HUMAN | P34903 | GABA Receptor Alpha-3 Subunit, Human | 1.43 | 0.54 | Binding ≤ 10μM |
| GBRA5_HUMAN | P31644 | GABA Receptor Alpha-5 Subunit, Human | 1.54 | 0.54 | Binding ≤ 10μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 0.59 | 0.56 | Binding ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 0.59 | 0.56 | Binding ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 0.8 | 0.55 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| GABA A receptor activation | |
| Ligand-gated ion channel transport |
No pre-computed analogs available. Try a structural similarity search.