ID: ALA5198845
Chembl Id: CHEMBL5198845
PubChem CID: 168288161
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Associated Items:
Canonical SMILES: CC(C)NC(=O)c1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
Standard InChI: InChI=1S/C18H16N2O4/c1-10(2)19-17(21)12-5-3-11(4-6-12)16-14-9-13(18(22)23)7-8-15(14)20-24-16/h3-10H,1-2H3,(H,19,21)(H,22,23)
Standard InChI Key: WIEHNEUJMGUSIY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.43 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.62 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.98 |
| 1. Zhou Y, Mukherjee S, Huang D, Chakraborty M, Gu C, Zong G, Stashko MA, Pearce KH, Shears SB, Chakraborty A, Wang H, Wang X.. (2022) Development of Novel IP6K Inhibitors for the Treatment of Obesity and Obesity-Induced Metabolic Dysfunctions., 65 (9.0): [PMID:35467861] [10.1021/acs.jmedchem.2c00220] |
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