triazolam   

GtoPdb Ligand ID: 7313

Synonyms: Halcion® | U-33030
triazolam is an approved drug (FDA (1982))
Compound class: Synthetic organic
Comment: Triazolam is a benzodiazepine.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 42.55
Molecular weight 342.04
XLogP 6.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Isomeric SMILES Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChI Key JOFWLTCLBGQGBO-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAA receptor α1 subunit Hs Allosteric modulator Positive 9.0 pKd - 1
pKd 9.0 (Kd 1x10-9 M) [1]
Description: Binding affinity to GABAA α1β2γ2 receptor.
GABAA receptor α5 subunit Hs Allosteric modulator Positive 8.4 pKd - 1
pKd 8.4 (Kd 4x10-9 M) [1]
Description: Binding affinity to GABAA receptor α5β2γ2.
GABAA receptor α2 subunit Hs Allosteric modulator Positive 9.2 pKi - 2
pKi 9.2 (Ki 5.9x10-10 M) [2]
Description: Binding affinity to human recombinant GABAA receptor α2β3γ2.
GABAA receptor α1 subunit Hs Allosteric modulator Positive 9.1 pKi - 2
pKi 9.1 (Ki 8x10-10 M) [2]
Description: Binding affinity for human recombinant GABAA receptor α1β3&gamma,2.
GABAA receptor α3 subunit Hs Allosteric modulator Positive 8.8 pKi - 2
pKi 8.8 (Ki 1.43x10-9 M) [2]
Description: Binding affinity to human recombinant GABAA receptor α3β3γ2.
GABAA receptor α5 subunit Hs Allosteric modulator Positive 8.8 pKi - 2
pKi 8.8 (Ki 1.54x10-9 M) [2]
Description: Binding affinity for human recombinant GABAA receptor α5β3γ2.