| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099000
Max Phase: Preclinical
Molecular Formula: C23H17NO5
Molecular Weight: 387.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)CN(c1ccccc1)CO3
Standard InChI: InChI=1S/C23H17NO5/c1-12-7-14-19(17(25)8-12)23(28)20-15(21(14)26)9-18-16(22(20)27)10-24(11-29-18)13-5-3-2-4-6-13/h2-9,25,27H,10-11H2,1H3
Standard InChI Key: XEKNYEVCILLMDT-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: 387.39 | Molecular Weight (Monoisotopic): 387.1107 | AlogP: 3.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.68 | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 0.42 |
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):