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ID: ALA5171388
Max Phase: Preclinical
Molecular Formula: C21H14N2O4
Molecular Weight: 358.35
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccccc4)cc3)c2c1
Standard InChI: InChI=1S/C21H14N2O4/c24-20(14-4-2-1-3-5-14)22-16-9-6-13(7-10-16)19-17-12-15(21(25)26)8-11-18(17)23-27-19/h1-12H,(H,22,24)(H,25,26)
Standard InChI Key: HMMYZLXVHNXFOU-UHFFFAOYSA-N
Associated Targets(Human)
Inositol hexakisphosphate kinase 1 80 Activities
Inositol hexakisphosphate kinase 2 79 Activities
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Inositol hexakisphosphate kinase 3 42 Activities
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Molecule Features
| 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 |
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: 358.35 | Molecular Weight (Monoisotopic): 358.0954 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.43 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 0.70 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.13 |
References
| 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] |
Source
Source(1):