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ID: ALA367030
Max Phase: Preclinical
Molecular Formula: C6H9N5O2
Molecular Weight: 183.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LY-300020
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)[C@@H]1C[C@@H](c2nnn[nH]2)CN1
Standard InChI: InChI=1S/C6H9N5O2/c12-6(13)4-1-3(2-7-4)5-8-10-11-9-5/h3-4,7H,1-2H2,(H,12,13)(H,8,9,10,11)/t3-,4+/m1/s1
Standard InChI Key: HSRDJXXZFCRIMY-DMTCNVIQSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
Glutamate receptor ionotropic, AMPA 2103 Activities
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Glutamate receptor ionotropic, kainate 722 Activities
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Rattus norvegicus 775804 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: 183.17 | Molecular Weight (Monoisotopic): 183.0756 | AlogP: -1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.79 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.02 | CX Basic pKa: 11.18 | CX LogP: -3.66 | CX LogD: -5.22 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: -0.38 |
References
| 1. Monn JA, Valli MJ, True RA, Schoepp DD, Leander J, Lodge D. (1993) Synthesis and pharmacological characterization of l-trans-4-tetrazolylproline (ly300020): A novel systemically-active ampa receptor agonist, 3 (1): [10.1016/S0960-894X(00)80099-2] |
Source
Source(1):