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ID: ALA2179074
Max Phase: Preclinical
Molecular Formula: C28H28Cl2N4O
Molecular Weight: 507.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccccc1Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C28H28Cl2N4O/c1-3-34(4-2)17-18-35-27-8-6-5-7-24(27)31-28-32-25(20-9-13-22(29)14-10-20)19-26(33-28)21-11-15-23(30)16-12-21/h5-16,19H,3-4,17-18H2,1-2H3,(H,31,32,33)
Standard InChI Key: ZNAYQMLUMSHALT-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: 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: 12.61 | 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: -1.29 |
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):