ID: ALA4161335
Chembl Id: CHEMBL4161335
PubChem CID: 123668343
Max Phase: Preclinical
Molecular Formula: C17H19NO2S
Molecular Weight: 301.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c2c1CC1c3ccsc3CCN1C2
Standard InChI: InChI=1S/C17H19NO2S/c1-19-15-3-4-16(20-2)13-10-18-7-5-17-11(6-8-21-17)14(18)9-12(13)15/h3-4,6,8,14H,5,7,9-10H2,1-2H3
Standard InChI Key: ZQPMVIMUTYLCBR-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 301.41 | Molecular Weight (Monoisotopic): 301.1136 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.50 | CX LogP: 3.38 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.29 |
| 1. Zhou S, Duan Y, Wang J, Zhang J, Sun H, Jiang H, Gu Z, Tong J, Li J, Li J, Liu H.. (2017) Design, synthesis and biological evaluation of 4,7,12,12a-tetrahydro-5H-thieno[3',2':3,4]pyrido[1,2-b]isoquinolines as novel adenosine 5'-monophosphate-activated protein kinase (AMPK) indirect activators for the treatment of type 2 diabetes., 140 [PMID:28987606] [10.1016/j.ejmech.2017.09.012] |
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