| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091629
Max Phase: Preclinical
Molecular Formula: C20H13NO5
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3cccnc3)c(O)c1C2=O
Standard InChI: InChI=1S/C20H13NO5/c1-9-5-11-16(13(22)6-9)20(26)17-12(18(11)24)7-14(23)15(19(17)25)10-3-2-4-21-8-10/h2-8,22-23,25H,1H3
Standard InChI Key: AHQCCRJAPLOMBQ-UHFFFAOYSA-N
Associated Targets(Human)
ATP-citrate synthase 168 Activities
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: 347.33 | Molecular Weight (Monoisotopic): 347.0794 | AlogP: 2.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.07 | CX Basic pKa: 4.42 | CX LogP: 4.25 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: 0.81 |
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):