| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3951719
Max Phase: Preclinical
Molecular Formula: C18H16O2
Molecular Weight: 264.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1/C=C1\Cc2ccccc2C1=O
Standard InChI: InChI=1S/C18H16O2/c1-2-20-17-10-6-4-8-14(17)12-15-11-13-7-3-5-9-16(13)18(15)19/h3-10,12H,2,11H2,1H3/b15-12+
Standard InChI Key: YFWPUXGGJLUEKD-NTCAYCPXSA-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: 264.32 | Molecular Weight (Monoisotopic): 264.1150 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.64 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):