| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781391
Max Phase: Preclinical
Molecular Formula: C24H22O6
Molecular Weight: 406.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)c3c(CCCc4ccccc4)c(O)c(OC)cc3oc2c1
Standard InChI: InChI=1S/C24H22O6/c1-28-15-11-17(25)22-18(12-15)30-19-13-20(29-2)23(26)16(21(19)24(22)27)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13,25-26H,6,9-10H2,1-2H3
Standard InChI Key: MBLYCYNJNNHAEM-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: 406.43 | Molecular Weight (Monoisotopic): 406.1416 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.33 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 1.09 |
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):