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ID: ALA261855
Max Phase: Preclinical
Molecular Formula: C12H10N2
Molecular Weight: 182.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c3ccncc3c2c1
Standard InChI: InChI=1S/C12H10N2/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-7,14H,1H3
Standard InChI Key: FWFZLMCEYFKUTG-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
Acetylcholinesterase 18204 Activities
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Associated Targets(non-human)
Bovine viral diarrhea virus 1 1277 Activities
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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: 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
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Properties
| Molecular Weight: 182.23 | Molecular Weight (Monoisotopic): 182.0844 | AlogP: 3.02 | #Rotatable Bonds: 0 |
| Polar Surface Area: 28.68 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 8.68 | CX LogP: 2.39 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.53 |
References
| 1. Sako K, Aoyama H, Sato S, Hashimoto Y, Baba M.. (2008) Gamma-carboline derivatives with anti-bovine viral diarrhea virus (BVDV) activity., 16 (7): [PMID:18289862] [10.1016/j.bmc.2008.01.052] |
| 2. 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] |
| 3. Dai J, Dan W, Zhang Y, Wang J.. (2018) Recent developments on synthesis and biological activities of γ-carboline., 157 [PMID:30103193] [10.1016/j.ejmech.2018.08.015] |
Source
Source(1):