| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA542445
Max Phase: Preclinical
Molecular Formula: C23H32BrN3
Molecular Weight: 349.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCC(C)c1ccc(N2CCN(c3ccc(C(C)CC)cc3)C2=N)cc1
Standard InChI: InChI=1S/C23H31N3.BrH/c1-5-17(3)19-7-11-21(12-8-19)25-15-16-26(23(25)24)22-13-9-20(10-14-22)18(4)6-2;/h7-14,17-18,24H,5-6,15-16H2,1-4H3;1H
Standard InChI Key: YPEQKMIDJFGJKO-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type II alpha subunit 191 Activities
Glutamate NMDA receptor 6467 Activities
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Mus musculus 284745 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: 349.52 | Molecular Weight (Monoisotopic): 349.2518 | AlogP: 5.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.33 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 6.68 | CX LogD: 5.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.51 |
References
| 1. Maillard MC, Perlman ME, Amitay O, Baxter D, Berlove D, Connaughton S, Fischer JB, Guo JQ, Hu LY, McBurney RN, Nagy PI, Subbarao K, Yost EA, Zhang L, Durant GJ.. (1998) Design, synthesis, and pharmacological evaluation of conformationally constrained analogues of N,N'-diaryl- and N-aryl-N-aralkylguanidines as potent inhibitors of neuronal Na+ channels., 41 (16): [PMID:9685245] [10.1021/jm980124a] |
Source
Source(1):