| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA451602
Max Phase: Preclinical
Molecular Formula: C11H11ClO4
Molecular Weight: 242.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(O)c1Cl)C(=O)O[C@H](C)C2
Standard InChI: InChI=1S/C11H11ClO4/c1-5-3-6-4-7(15-2)9(12)10(13)8(6)11(14)16-5/h4-5,13H,3H2,1-2H3/t5-/m1/s1
Standard InChI Key: FODMMACJFYQIHT-RXMQYKEDSA-N
Associated Targets(non-human)
Aspergillus pseudoglaucus 84 Activities
Molecule Features
| Natural Product: Yes | 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: 242.66 | Molecular Weight (Monoisotopic): 242.0346 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 1.53 |
References
| 1. Holler U, Konig GM, Wright AD.. (1999) Three new metabolites from marine-derived fungi of the genera coniothyrium and microsphaeropsis, 62 (1): [PMID:9917295] [10.1021/np980341e] |
Source
Source(1):