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ID: ALA388315
Max Phase: Preclinical
Molecular Formula: C25H37N5O
Molecular Weight: 423.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCNCCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C25H37N5O/c26-15-5-6-16-27-17-7-8-18-28-19-9-10-20-29-25(31)30-23-13-3-1-11-21(23)22-12-2-4-14-24(22)30/h1-4,11-14,27-28H,5-10,15-20,26H2,(H,29,31)
Standard InChI Key: ZIOSCDPLBZCHSN-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
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Associated Targets(non-human)
FM3A 1296 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: 423.61 | Molecular Weight (Monoisotopic): 423.2998 | AlogP: 3.83 | #Rotatable Bonds: 14 |
| Polar Surface Area: 84.11 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.00 | CX LogP: 2.51 | CX LogD: -5.90 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.27 |
References
| 1. Takayama H, Yaegashi Y, Kitajima M, Han X, Nishimura K, Okuyama S, Igarashi K.. (2007) Design, synthesis, and biological evaluation of tricyclic heterocycle-tetraamine conjugates as potent NMDA channel blockers., 17 (17): [PMID:17624774] [10.1016/j.bmcl.2007.06.069] |
Source
Source(1):