| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1766151
Max Phase: Preclinical
Molecular Formula: C21H24N4
Molecular Weight: 332.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
Standard InChI: InChI=1S/C21H24N4/c1-16-10-13-25(14-11-16)21-22-12-9-20(24-21)23-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-9,12,16H,10-11,13-15H2,1H3,(H,22,23,24)
Standard InChI Key: NWKKJIKRNYNBQW-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Butyrylcholinesterase 805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cholinesterase 8742 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.45 | Molecular Weight (Monoisotopic): 332.2001 | AlogP: 4.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 4.76 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.46 |
References
| 1. Mohamed T, Zhao X, Habib LK, Yang J, Rao PP.. (2011) Design, synthesis and structure-activity relationship (SAR) studies of 2,4-disubstituted pyrimidine derivatives: dual activity as cholinesterase and Aβ-aggregation inhibitors., 19 (7): [PMID:21429752] [10.1016/j.bmc.2011.02.030] |
| 2. Mohamed T, Yeung JC, Rao PP.. (2011) Development of 2-substituted-N-(naphth-1-ylmethyl) and N-benzhydrylpyrimidin-4-amines as dual cholinesterase and Aβ-aggregation inhibitors: Synthesis and biological evaluation., 21 (19): [PMID:21873056] [10.1016/j.bmcl.2011.07.091] |
Source
Source(1):