| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3108840
Max Phase: Preclinical
Molecular Formula: C19H15Cl2N3O3
Molecular Weight: 404.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
Standard InChI: InChI=1S/C19H15Cl2N3O3/c1-11-8-17(24-27-11)23-19(26)13-3-5-14(6-4-13)22-18(25)10-12-2-7-15(20)16(21)9-12/h2-9H,10H2,1H3,(H,22,25)(H,23,24,26)
Standard InChI Key: UTTSAVIJOACRKO-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: 404.25 | Molecular Weight (Monoisotopic): 403.0490 | AlogP: 4.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -2.15 |
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):