| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070255
Max Phase: Preclinical
Molecular Formula: C11H10O3
Molecular Weight: 190.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(C(C)=O)c(O)c1
Standard InChI: InChI=1S/C11H10O3/c1-3-6-14-9-4-5-10(8(2)12)11(13)7-9/h1,4-5,7,13H,6H2,2H3
Standard InChI Key: JOXFVWGHNMYWMK-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium aurum 354 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: 190.20 | Molecular Weight (Monoisotopic): 190.0630 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: -0.45 |
References
| 1. Anand N, Singh P, Sharma A, Tiwari S, Singh V, Singh DK, Srivastava KK, Singh BN, Tripathi RP.. (2012) Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG., 20 (17): [PMID:22854194] [10.1016/j.bmc.2012.07.009] |
Source
Source(1):