| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402009
Max Phase: Preclinical
Molecular Formula: C19H13Br3O7
Molecular Weight: 593.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(\C(=O)OC)c1ccc(O)c(Br)c1
Standard InChI: InChI=1S/C19H13Br3O7/c1-28-18(26)14(8-3-4-13(23)10(20)5-8)15(19(27)29-2)16(24)9-6-11(21)17(25)12(22)7-9/h3-7,23,25H,1-2H3/b15-14-
Standard InChI Key: GMHLSOYTFNFLNQ-PFONDFGASA-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 |
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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: 593.02 | Molecular Weight (Monoisotopic): 589.8211 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.02 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: 0.55 |
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):