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ID: ALA2179073
Max Phase: Preclinical
Molecular Formula: C28H28Cl2N4O
Molecular Weight: 507.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
Standard InChI: InChI=1S/C28H28Cl2N4O/c1-3-34(4-2)16-17-35-25-7-5-6-24(18-25)31-28-32-26(20-8-12-22(29)13-9-20)19-27(33-28)21-10-14-23(30)15-11-21/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,31,32,33)
Standard InChI Key: YFDRYCDHDMZGBD-UHFFFAOYSA-N
Associated Targets(Human)
AGER Tchem Advanced glycosylation end product-specific receptor (291 Activities)
Associated Targets(non-human)
Mus musculus (284745 Activities)
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C6 (2371 Activities)
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Ager Advanced glycosylation end product-specific receptor (4 Activities)
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Rattus norvegicus (775804 Activities)
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HT-22 (3261 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: 507.47 | Molecular Weight (Monoisotopic): 506.1640 | AlogP: 7.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.28 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 9.32 | CX LogP: 8.02 | CX LogD: 6.10 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.40 |
References
| 1. Han YT, Choi GI, Son D, Kim NJ, Yun H, Lee S, Chang DJ, Hong HS, Kim H, Ha HJ, Kim YH, Park HJ, Lee J, Suh YG.. (2012) Ligand-based design, synthesis, and biological evaluation of 2-aminopyrimidines, a novel series of receptor for advanced glycation end products (RAGE) inhibitors., 55 (21): [PMID:22742537] [10.1021/jm300172z] |
| 2. Han YT, Kim K, Choi GI, An H, Son D, Kim H, Ha HJ, Son JH, Chung SJ, Park HJ, Lee J, Suh YG.. (2014) Pyrazole-5-carboxamides, novel inhibitors of receptor for advanced glycation end products (RAGE)., 79 [PMID:24727489] [10.1016/j.ejmech.2014.03.072] |
| 3. Bongarzone S, Savickas V, Luzi F, Gee AD.. (2017) Targeting the Receptor for Advanced Glycation Endproducts (RAGE): A Medicinal Chemistry Perspective., 60 (17): [PMID:28482155] [10.1021/acs.jmedchem.7b00058] |
| 4. Zhang C, Wang L, Xu Y, Huang Y, Huang J, Zhu J, Wang W, Li W, Sun A, Li X, Zhang H, Li J.. (2022) Discovery of novel dual RAGE/SERT inhibitors for the potential treatment of the comorbidity of Alzheimer's disease and depression., 236 [PMID:35430560] [10.1016/j.ejmech.2022.114347] |
Source
Source(1):