| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA373339
Max Phase: Preclinical
Molecular Formula: C22H22N2O5S
Molecular Weight: 426.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
Standard InChI: InChI=1S/C22H22N2O5S/c1-14(2)29-19-10-17(9-18(11-19)28-7-5-15-6-8-30-13-15)21(25)24-20-4-3-16(12-23-20)22(26)27/h3-4,6,8-14H,5,7H2,1-2H3,(H,26,27)(H,23,24,25)
Standard InChI Key: PTEMBHHJYAKKNK-UHFFFAOYSA-N
Associated Targets(Human)
Hexokinase type IV 3191 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Canis familiaris 36305 Activities
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Mus musculus 284745 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: 426.49 | Molecular Weight (Monoisotopic): 426.1249 | AlogP: 4.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.75 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 0.85 | CX LogP: 4.35 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.69 |
References
| 1. McKerrecher D, Allen JV, Bowker SS, Boyd S, Caulkett PW, Currie GS, Davies CD, Fenwick ML, Gaskin H, Grange E, Hargreaves RB, Hayter BR, James R, Johnson KM, Johnstone C, Jones CD, Lackie S, Rayner JW, Walker RP.. (2005) Discovery, synthesis and biological evaluation of novel glucokinase activators., 15 (8): [PMID:15808477] [10.1016/j.bmcl.2005.01.087] |
| 2. McKerrecher D, Allen JV, Caulkett PW, Donald CS, Fenwick ML, Grange E, Johnson KM, Johnstone C, Jones CD, Pike KG, Rayner JW, Walker RP.. (2006) Design of a potent, soluble glucokinase activator with excellent in vivo efficacy., 16 (10): [PMID:16503142] [10.1016/j.bmcl.2006.02.022] |
| 3. Bowler JM, Hervert KL, Kearley ML, Miller BG.. (2013) Small-Molecule Allosteric Activation of Human Glucokinase in the Absence of Glucose., 4 (7): [PMID:24294411] [10.1021/ml400061x] |
| 4. Li Y, Tian K, Qin A, Zhang L, Huo L, Lei L, Shen Z, Song H, Feng Z.. (2014) Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPARγ., 76 [PMID:24583379] [10.1016/j.ejmech.2014.02.024] |
| 5. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):