| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790666
Max Phase: Preclinical
Molecular Formula: C23H14N2O6S
Molecular Weight: 446.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1cccc3cccnc13)c(O)c2O
Standard InChI: InChI=1S/C23H14N2O6S/c26-20-13-7-1-2-8-14(13)21(27)18-15(20)11-16(22(28)23(18)29)25-32(30,31)17-9-3-5-12-6-4-10-24-19(12)17/h1-11,25,28-29H
Standard InChI Key: YOPIBRPJKPROHO-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: 446.44 | Molecular Weight (Monoisotopic): 446.0573 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.66 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.12 | CX Basic pKa: 0.47 | CX LogP: 4.26 | CX LogD: 2.68 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.46 |
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):