| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798860
Max Phase: Preclinical
Molecular Formula: C32H40N2O8
Molecular Weight: 580.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(OCC(=O)N(C)C)cc2oc3cc(OCC(=O)N(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Standard InChI: InChI=1S/C32H40N2O8/c1-18(2)10-12-20-22(40-16-26(35)33(5)6)14-24-29(30(20)37)31(38)28-21(13-11-19(3)4)32(39-9)25(15-23(28)42-24)41-17-27(36)34(7)8/h10-11,14-15,37H,12-13,16-17H2,1-9H3
Standard InChI Key: SMPQHZQVNZXUNO-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
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: 580.68 | Molecular Weight (Monoisotopic): 580.2785 | AlogP: 4.61 | #Rotatable Bonds: 11 |
| Polar Surface Area: 118.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.13 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.26 | Np Likeness Score: 0.87 |
References
| 1. Jiang K,Gao B,Yu J,Jiang L,Niu A,Jia Y,Meng T,Zhou L,Wang J. (2021) Design, synthesis, and biological evaluation of 1,3,6,7-tetrahydroxyxanthone derivatives as phosphoglycerate mutase 1 inhibitors., 36 [PMID:33513389] [10.1016/j.bmcl.2021.127820] |
Source
Source(1):