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ID: ALA4865927
Max Phase: Preclinical
Molecular Formula: C13H13IN2
Molecular Weight: 197.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c3cc[n+](C)cc3c2c1.[I-]
Standard InChI: InChI=1S/C13H12N2.HI/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12;/h3-8H,1-2H3;1H
Standard InChI Key: SJRRVCFKDUWHBE-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: 197.26 | Molecular Weight (Monoisotopic): 197.1073 | AlogP: 2.45 | #Rotatable Bonds: 0 |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: | CX LogP: -1.56 | CX LogD: -1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.53 | Np Likeness Score: 0.15 |
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):