| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3422663
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN(C)C)cc3)ccc21
Standard InChI: InChI=1S/C21H22N4O2/c1-4-25-13-15(12-22)19-11-18(9-10-20(19)25)27-17-7-5-16(6-8-17)23-21(26)14-24(2)3/h5-11,13H,4,14H2,1-3H3,(H,23,26)
Standard InChI Key: PZYJGUKZVZTSBH-UHFFFAOYSA-N
Associated Targets(Human)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 38 Activities
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1469 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 |
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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: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 7.18 | CX LogP: 3.14 | CX LogD: 2.93 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.70 |
References
| 1. Boyd S, Brookfield JL, Critchlow SE, Cumming IA, Curtis NJ, Debreczeni J, Degorce SL, Donald C, Evans NJ, Groombridge S, Hopcroft P, Jones NP, Kettle JG, Lamont S, Lewis HJ, MacFaull P, McLoughlin SB, Rigoreau LJ, Smith JM, St-Gallay S, Stock JK, Turnbull AP, Wheatley ER, Winter J, Wingfield J.. (2015) Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase PFKFB3., 58 (8): [PMID:25849762] [10.1021/acs.jmedchem.5b00352] |
Source
Source(1):