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ID: ALA4097332
Max Phase: Preclinical
Molecular Formula: C16H14ClN3O2
Molecular Weight: 315.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
Standard InChI: InChI=1S/C16H14ClN3O2/c1-20(2)15-4-3-9(7-19-15)10-5-11-12(16(21)22)8-18-14(11)6-13(10)17/h3-8,18H,1-2H3,(H,21,22)
Standard InChI Key: GCQRNJUDAAOEJK-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
Solute carrier family 22 member 8 241 Activities
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Associated Targets(non-human)
MDCKII-LE 120 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: 315.76 | Molecular Weight (Monoisotopic): 315.0775 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.52 | CX Basic pKa: 6.92 | CX LogP: 1.75 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.91 |
References
| 1. Edmonds DJ, Kung DW, Kalgutkar AS, Filipski KJ, Ebner DC, Cabral S, Smith AC, Aspnes GE, Bhattacharya SK, Borzilleri KA, Brown JA, Calabrese MF, Caspers NL, Cokorinos EC, Conn EL, Dowling MS, Eng H, Feng B, Fernando DP, Genung NE, Herr M, Kurumbail RG, Lavergne SY, Lee EC, Li Q, Mathialagan S, Miller RA, Panteleev J, Polivkova J, Rajamohan F, Reyes AR, Salatto CT, Shavnya A, Thuma BA, Tu M, Ward J, Withka JM, Xiao J, Cameron KO.. (2018) Optimization of Metabolic and Renal Clearance in a Series of Indole Acid Direct Activators of 5'-Adenosine Monophosphate-Activated Protein Kinase (AMPK)., 61 (6): [PMID:29466005] [10.1021/acs.jmedchem.7b01641] |
Source
Source(1):