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ID: ALA4857977
Max Phase: Preclinical
Molecular Formula: C13H13IN2O
Molecular Weight: 213.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3cc[n+](C)cc3c2c1.[I-]
Standard InChI: InChI=1S/C13H12N2O.HI/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13;/h3-8H,1-2H3;1H
Standard InChI Key: BFNZZJUMQUNABL-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
Acetylcholinesterase 18204 Activities
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Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 315 Activities
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Cholinesterase 8742 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 213.26 | Molecular Weight (Monoisotopic): 213.1022 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.90 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: | CX LogP: -2.23 | CX LogD: -2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: 0.32 |
References
| 1. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T.. (2021) Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors., 46 [PMID:34391122] [10.1016/j.bmc.2021.116355] |
Source
Source(1):