| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1468243
Max Phase: Preclinical
Molecular Formula: C16H10Cl2N4
Molecular Weight: 329.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2
Standard InChI: InChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2
Standard InChI Key: BDQFWTZESHZRGW-UHFFFAOYSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gabrp GABA-A receptor; anion channel (5731 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 329.19 | Molecular Weight (Monoisotopic): 328.0283 | AlogP: 3.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.15 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
| 2. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H.. (2022) Axial chirality and affinity at the GABAA receptor of triazolobenzodiazepines., 64 [PMID:35472555] [10.1016/j.bmc.2022.116758] |
Source
Source(2):