| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA450490
Max Phase: Preclinical
Molecular Formula: C13H11ClO2
Molecular Weight: 234.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc2c(c1)C=C/C(=C/Cl)CO2
Standard InChI: InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8-16-13/h2-7H,8H2,1H3/b10-7-
Standard InChI Key: QEWSARCWWQPUSM-YFHOEESVSA-N
Associated Targets(non-human)
Rhodotorula glutinis 200 Activities
Saccharomyces cerevisiae 19171 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: 234.68 | Molecular Weight (Monoisotopic): 234.0448 | AlogP: 3.42 | #Rotatable Bonds: 1 |
| 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: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: 1.28 |
References
| 1. Gruijters BW, van Veldhuizen A, Weijers CA, Wijnberg JB.. (2002) Total synthesis and bioactivity of some naturally occurring pterulones., 65 (4): [PMID:11975500] [10.1021/np010510m] |
Source
Source(1):