| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3108838
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N3O5S2
Molecular Weight: 476.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
Standard InChI: InChI=1S/C17H15Cl2N3O5S2/c1-11-8-17(20-27-11)22-29(25,26)14-5-3-13(4-6-14)21-28(23,24)10-12-2-7-15(18)16(19)9-12/h2-9,21H,10H2,1H3,(H,20,22)
Standard InChI Key: UEBJAZZIGBSQMT-UHFFFAOYSA-N
Associated Targets(non-human)
pfk 6-phospho-1-fructokinase, putative (79 Activities)
pfk 6-phospho-1-fructokinase (7870 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: Small molecule | 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: 476.36 | Molecular Weight (Monoisotopic): 474.9830 | AlogP: 4.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.37 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.02 | CX Basic pKa: 0.38 | CX LogP: 3.08 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -2.21 |
References
| 1. Brimacombe KR, Walsh MJ, Liu L, Vásquez-Valdivieso MG, Morgan HP, McNae I, Fothergill-Gilmore LA, Michels PA, Auld DS, Simeonov A, Walkinshaw MD, Shen M, Boxer MB.. (2014) Identification of ML251, a Potent Inhibitor of T. brucei and T. cruzi Phosphofructokinase., 5 (1): [PMID:24900769] [10.1021/ml400259d] |
Source
Source(1):