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ID: ALA390521
Max Phase: Preclinical
Molecular Formula: C24H35N5O
Molecular Weight: 409.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCNCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C24H35N5O/c25-14-5-6-15-26-17-9-18-27-16-7-8-19-28-24(30)29-22-12-3-1-10-20(22)21-11-2-4-13-23(21)29/h1-4,10-13,26-27H,5-9,14-19,25H2,(H,28,30)
Standard InChI Key: LZXZUABCXJZUIY-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: 409.58 | Molecular Weight (Monoisotopic): 409.2842 | AlogP: 3.44 | #Rotatable Bonds: 13 |
| 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: 10.72 | CX LogP: 1.99 | CX LogD: -4.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.29 |
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):