ID: ALA4161236
Chembl Id: CHEMBL4161236
PubChem CID: 145956462
Max Phase: Preclinical
Molecular Formula: C15H14INS
Molecular Weight: 367.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Ic1cc2c(s1)CCN1Cc3ccccc3CC21
Standard InChI: InChI=1S/C15H14INS/c16-15-8-12-13-7-10-3-1-2-4-11(10)9-17(13)6-5-14(12)18-15/h1-4,8,13H,5-7,9H2
Standard InChI Key: QLDXIRRCSZJNEQ-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: 367.25 | Molecular Weight (Monoisotopic): 366.9892 | AlogP: 4.01 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.52 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.21 |
| 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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