| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795940
Max Phase: Preclinical
Molecular Formula: C16H14O6
Molecular Weight: 302.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
Standard InChI: InChI=1S/C16H14O6/c1-2-3-8-13-12(6-10(19)15(8)20)22-11-5-7(17)4-9(18)14(11)16(13)21/h4-6,17-20H,2-3H2,1H3
Standard InChI Key: QKZFAPRZDGEOJC-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: 302.28 | Molecular Weight (Monoisotopic): 302.0790 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: 1.76 |
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):