| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439201
Max Phase: Preclinical
Molecular Formula: C22H16O9
Molecular Weight: 424.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C1=CC(C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
Standard InChI: InChI=1S/C22H16O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-10,19,24-25H,(H,26,27)(H,28,29)(H,30,31)
Standard InChI Key: YETAHXYTPZCNBG-UHFFFAOYSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 5 478 Activities
Protein argonaute-2 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Uridylate kinase 158 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: Unknown | 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: 424.36 | Molecular Weight (Monoisotopic): 424.0794 | AlogP: 2.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 169.43 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.13 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: -8.35 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: 0.49 |
References
| 1. (2012) Entpd5 inhibitors, |
| 2. Van Meter EN, Onyango JA, Teske KA.. (2020) A review of currently identified small molecule modulators of microRNA function., 188 [PMID:31931338] [10.1016/j.ejmech.2019.112008] |
Source
Source(2):