| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402010
Max Phase: Preclinical
Molecular Formula: C19H12Br4O7
Molecular Weight: 671.91
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)c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C19H12Br4O7/c1-29-18(27)13(7-3-9(20)16(25)10(21)4-7)14(19(28)30-2)15(24)8-5-11(22)17(26)12(23)6-8/h3-6,25-26H,1-2H3/b14-13-
Standard InChI Key: WOJXBWZIOKWNOU-YPKPFQOOSA-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: 671.91 | Molecular Weight (Monoisotopic): 667.7317 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.15 | Np Likeness Score: 0.43 |
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):