| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277511
Max Phase: Preclinical
Molecular Formula: C23H20O10
Molecular Weight: 456.40
Associated Items:
Representations
Canonical SMILES: Cc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
Standard InChI: InChI=1S/C23H20O10/c1-9-2-10(3-15(26)20(9)29)22-19(8-13-14(25)6-12(24)7-18(13)32-22)33-23(31)11-4-16(27)21(30)17(28)5-11/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
Standard InChI Key: FYQFGPXCVPNXLM-DENIHFKCSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
NCI-H1299 3248 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: | 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: 456.40 | Molecular Weight (Monoisotopic): 456.1056 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 177.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.04 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 1.71 |
References
| 1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J.. (2022) Targeting PGAM1 in cancer: An emerging therapeutic opportunity., 244 [PMID:36215859] [10.1016/j.ejmech.2022.114798] |
Source
Source(1):