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ID: ALA3287977
Max Phase: Preclinical
Molecular Formula: C21H21N7O2
Molecular Weight: 403.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCc4nnn[nH]4)c3)o2)cc1
Standard InChI: InChI=1S/C21H21N7O2/c1-14-9-11-15(12-10-14)20-25-26-21(30-20)16-5-4-6-17(13-16)22-19(29)8-3-2-7-18-23-27-28-24-18/h4-6,9-13H,2-3,7-8H2,1H3,(H,22,29)(H,23,24,27,28)
Standard InChI Key: NBZZBMPISQHWBG-UHFFFAOYSA-N
Associated Targets(Human)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)
Associated Targets(non-human)
Hepatocyte (2621 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fbp1 Fructose-1,6-bisphosphatase (106 Activities)
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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 |
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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: 403.45 | Molecular Weight (Monoisotopic): 403.1757 | AlogP: 3.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.48 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.08 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 1.51 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.71 |
References
| 1. Liao BR, He HB, Yang LL, Gao LX, Chang L, Tang J, Li JY, Li J, Yang F.. (2014) Synthesis and structure-activity relationship of non-phosphorus-based fructose-1,6-bisphosphatase inhibitors: 2,5-Diphenyl-1,3,4-oxadiazoles., 83 [PMID:24946215] [10.1016/j.ejmech.2014.06.011] |
| 2. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
Source
Source(1):