| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402008
Max Phase: Preclinical
Molecular Formula: C26H18Br4O6
Molecular Weight: 746.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1
Standard InChI: InChI=1S/C26H18Br4O6/c1-34-15-5-3-12(4-6-15)7-20-21(13-8-16(27)24(32)17(28)9-13)22(26(33)36-20)23(31)14-10-18(29)25(35-2)19(30)11-14/h3-11,23,31-32H,1-2H3/b20-7-/t23-/m0/s1
Standard InChI Key: PFYWKGUTCUHXDB-QVARGSHZSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Isocitrate lyase 219 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: 746.04 | Molecular Weight (Monoisotopic): 741.7837 | AlogP: 7.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.22 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 7.23 | CX LogD: 6.21 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: 0.77 |
References
| 1. Ahn CH, Won TH, Kim H, Shin J, Oh KB.. (2013) Inhibition of Candida albicans isocitrate lyase activity by cadiolides and synoilides from the ascidian Synoicum sp., 23 (14): [PMID:23747224] [10.1016/j.bmcl.2013.05.051] |
Source
Source(1):