| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4093300
Max Phase: Preclinical
Molecular Formula: C15H9ClO5
Molecular Weight: 304.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O
Standard InChI: InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
Standard InChI Key: AVSZOSVPTLSHOV-UHFFFAOYSA-N
Associated Targets(Human)
ATP-citrate synthase 168 Activities
A549 127892 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 304.69 | Molecular Weight (Monoisotopic): 304.0139 | AlogP: 2.54 | #Rotatable Bonds: 0 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.98 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: 1.33 |
References
| 1. Koerner SK, Hanai JI, Bai S, Jernigan FE, Oki M, Komaba C, Shuto E, Sukhatme VP, Sun L.. (2017) Design and synthesis of emodin derivatives as novel inhibitors of ATP-citrate lyase., 126 [PMID:27997879] [10.1016/j.ejmech.2016.12.018] |
Source
Source(1):