ID: ALA4172958
Chembl Id: CHEMBL4172958
PubChem CID: 145952267
Max Phase: Preclinical
Molecular Formula: C21H27NS
Molecular Weight: 325.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)Cc1cc2c(s1)CCN1Cc3ccccc3CC21
Standard InChI: InChI=1S/C21H27NS/c1-3-15(4-2)11-18-13-19-20-12-16-7-5-6-8-17(16)14-22(20)10-9-21(19)23-18/h5-8,13,15,20H,3-4,9-12,14H2,1-2H3
Standard InChI Key: MVEVWWXCIPTQAQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.52 | Molecular Weight (Monoisotopic): 325.1864 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.52 | CX LogP: 6.40 | CX LogD: 6.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.10 |
| 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] |
Source(1):
