| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783891
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12
Standard InChI: InChI=1S/C17H16O6/c1-2-3-4-22-14-5-9(18)6-15-16(14)17(21)10-7-11(19)12(20)8-13(10)23-15/h5-8,18-20H,2-4H2,1H3
Standard InChI Key: GRMWKUXNDAXYSJ-UHFFFAOYSA-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 |
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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: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.24 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: 1.12 |
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):