| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1203146
Max Phase: Preclinical
Molecular Formula: C17H19ClN2
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1=NC(c2ccccc2)c2ccccc2CN1.Cl
Standard InChI: InChI=1S/C17H18N2.ClH/c1-2-16-18-12-14-10-6-7-11-15(14)17(19-16)13-8-4-3-5-9-13;/h3-11,17H,2,12H2,1H3,(H,18,19);1H
Standard InChI Key: NQIXOWVXKLCNNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type V alpha subunit 73 Activities
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 250.34 | Molecular Weight (Monoisotopic): 250.1470 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 3.50 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.22 |
References
| 1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD.. (1993) 4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents., 36 (22): [PMID:8230126] [10.1021/jm00074a017] |
Source
Source(1):