| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2179067
Max Phase: Preclinical
Molecular Formula: C31H42N4O2
Molecular Weight: 502.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1cccc(Nc2nc(C)cc(-c3ccc(OCCC4CCCCC4)cc3)n2)c1
Standard InChI: InChI=1S/C31H42N4O2/c1-4-35(5-2)19-21-37-29-13-9-12-27(23-29)33-31-32-24(3)22-30(34-31)26-14-16-28(17-15-26)36-20-18-25-10-7-6-8-11-25/h9,12-17,22-23,25H,4-8,10-11,18-21H2,1-3H3,(H,32,33,34)
Standard InChI Key: KXHQXABLTUZEMM-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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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: 502.70 | Molecular Weight (Monoisotopic): 502.3308 | AlogP: 7.27 | #Rotatable Bonds: 13 |
| Polar Surface Area: 59.51 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 9.32 | CX LogP: 7.23 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.32 |
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] |
Source
Source(1):