| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3933712
Max Phase: Preclinical
Molecular Formula: C16H11N
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)ccn1c3ccccc3cc21
Standard InChI: InChI=1S/C16H11N/c1-3-7-14-12(5-1)9-10-17-15-8-4-2-6-13(15)11-16(14)17/h1-11H
Standard InChI Key: NHJPXGYCHHDLDD-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex 54 Activities
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: 217.27 | Molecular Weight (Monoisotopic): 217.0891 | AlogP: 4.25 | #Rotatable Bonds: 0 |
| Polar Surface Area: 4.41 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 17 | QED Weighted: 0.41 | Np Likeness Score: -0.54 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):