| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2380560
Max Phase: Preclinical
Molecular Formula: C16H14O4
Molecular Weight: 270.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Cc1ccc(OCCOc2ccc(C=O)cc2)cc1
Standard InChI: InChI=1S/C16H14O4/c17-11-13-1-5-15(6-2-13)19-9-10-20-16-7-3-14(12-18)4-8-16/h1-8,11-12H,9-10H2
Standard InChI Key: NZXKMTOTHHFKJB-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium ulcerans 136 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium avium subsp. paratuberculosis 238 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis variant bovis 1746 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: 270.28 | Molecular Weight (Monoisotopic): 270.0892 | AlogP: 2.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.60 | 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: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.24 |
References
| 1. Cappoen D, Forge D, Vercammen F, Mathys V, Kiass M, Roupie V, Anthonissen R, Verschaeve L, Vanden Eynde JJ, Huygen K.. (2013) Biological evaluation of bisbenzaldehydes against four Mycobacterium species., 63 [PMID:23567963] [10.1016/j.ejmech.2013.03.023] |
Source
Source(1):