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ID: ALA4850464
Max Phase: Preclinical
Molecular Formula: C18H15BrN2
Molecular Weight: 259.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: [Br-].c1ccc(C[n+]2ccc3[nH]c4ccccc4c3c2)cc1
Standard InChI: InChI=1S/C18H14N2.BrH/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18;/h1-11,13H,12H2;1H
Standard InChI Key: ZHWSYUFCBCAESV-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: 259.33 | Molecular Weight (Monoisotopic): 259.1230 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| 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: 12.74 | CX Basic pKa: | CX LogP: -0.35 | CX LogD: -0.35 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -0.09 |
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):