| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083854
Max Phase: Preclinical
Molecular Formula: C25H16N2O5
Molecular Weight: 424.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1c(c(O)c(-c3cccnc3)c(O)c1-c1cccnc1)C2=O
Standard InChI: InChI=1S/C25H16N2O5/c1-12-8-15-19(16(28)9-12)25(32)21-20(22(15)29)17(13-4-2-6-26-10-13)23(30)18(24(21)31)14-5-3-7-27-11-14/h2-11,28,30-31H,1H3
Standard InChI Key: ICVMZOFZOQGHMT-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: 424.41 | Molecular Weight (Monoisotopic): 424.1059 | AlogP: 4.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.83 | CX Basic pKa: 4.76 | CX LogP: 4.68 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.63 |
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):