| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798515
Max Phase: Preclinical
Molecular Formula: C21H11ClF3NO6S
Molecular Weight: 497.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c(O)c2O
Standard InChI: InChI=1S/C21H11ClF3NO6S/c22-14-6-5-9(7-13(14)21(23,24)25)33(31,32)26-15-8-12-16(20(30)19(15)29)18(28)11-4-2-1-3-10(11)17(12)27/h1-8,26,29-30H
Standard InChI Key: XBDRHCHQPQLFMN-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
NCI-H1299 3248 Activities
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A549 127892 Activities
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PC-9 1037 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 497.83 | Molecular Weight (Monoisotopic): 496.9948 | AlogP: 4.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.59 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.65 |
References
| 1. Huang K,Jiang L,Liang R,Li H,Ruan X,Shan C,Ye D,Zhou L. (2019) Synthesis and biological evaluation of anthraquinone derivatives as allosteric phosphoglycerate mutase 1 inhibitors for cancer treatment., 168 [PMID:30798052] [10.1016/j.ejmech.2019.01.085] |
Source
Source(1):