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ID: ALA3126561
Max Phase: Preclinical
Molecular Formula: C22H25N3O4S
Molecular Weight: 427.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(C(=O)Nc1nc2ccc(C)cc2s1)c1ccc(OC(C)(C)C(=O)O)cc1
Standard InChI: InChI=1S/C22H25N3O4S/c1-5-12-25(15-7-9-16(10-8-15)29-22(3,4)19(26)27)21(28)24-20-23-17-11-6-14(2)13-18(17)30-20/h6-11,13H,5,12H2,1-4H3,(H,26,27)(H,23,24,28)
Standard InChI Key: FWTGEZQECZPQRO-UHFFFAOYSA-N
Associated Targets(Human)
Hexokinase type IV 3191 Activities
Peroxisome proliferator-activated receptor gamma 15191 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: 427.53 | Molecular Weight (Monoisotopic): 427.1566 | AlogP: 5.30 | #Rotatable Bonds: 7 |
| 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: 5.52 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.83 |
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):