| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100314
Max Phase: Preclinical
Molecular Formula: C21H21NO5
Molecular Weight: 367.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(CN3CCCCC3)c(O)c1C2=O
Standard InChI: InChI=1S/C21H21NO5/c1-11-7-12-17(16(24)8-11)21(27)18-13(19(12)25)9-15(23)14(20(18)26)10-22-5-3-2-4-6-22/h7-9,23-24,26H,2-6,10H2,1H3
Standard InChI Key: VDDAMILZSOPQJA-UHFFFAOYSA-N
Associated Targets(Human)
ATP-citrate synthase 168 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 367.40 | Molecular Weight (Monoisotopic): 367.1420 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.07 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.10 | CX Basic pKa: 8.96 | CX LogP: 3.31 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: 0.65 |
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] |
| 2. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V.. (2019) All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment., 166 [PMID:30684866] [10.1016/j.ejmech.2019.01.028] |
| 3. Patel OPS, Beteck RM, Legoabe LJ.. (2021) Antimalarial application of quinones: A recent update., 210 [PMID:33333397] [10.1016/j.ejmech.2020.113084] |
Source
Source(1):