| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3126560
Max Phase: Preclinical
Molecular Formula: C24H29N3O4S
Molecular Weight: 455.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(C(=O)Nc1nc2ccc(C)cc2s1)c1ccc(OC(C)(C)C(=O)O)cc1
Standard InChI: InChI=1S/C24H29N3O4S/c1-5-6-7-14-27(17-9-11-18(12-10-17)31-24(3,4)21(28)29)23(30)26-22-25-19-13-8-16(2)15-20(19)32-22/h8-13,15H,5-7,14H2,1-4H3,(H,28,29)(H,25,26,30)
Standard InChI Key: AUKJZWLVFVOWDO-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
Hexokinase type IV 3191 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 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: 455.58 | Molecular Weight (Monoisotopic): 455.1879 | AlogP: 6.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.76 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.63 |
References
| 1. 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] |
Source
Source(1):