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ID: ALA455600
Max Phase: Preclinical
Molecular Formula: C12H11IN2
Molecular Weight: 183.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-Methylnorharmane Iodide
Synonyms from Alternative Forms(1):
Canonical SMILES: C[n+]1ccc2c(c1)[nH]c1ccccc12.[I-]
Standard InChI: InChI=1S/C12H10N2.HI/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14;/h2-8H,1H3;1H
Standard InChI Key: UUUXZXBTEIHVDB-UHFFFAOYSA-N
Associated Targets(Human)
GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)
GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)
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Associated Targets(non-human)
BCHE Cholinesterase (8742 Activities)
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Plasmodium falciparum (966862 Activities)
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Leishmania donovani (89745 Activities)
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Trypanosoma brucei rhodesiense (7991 Activities)
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L6 (7924 Activities)
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Trypanosoma cruzi (99888 Activities)
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ache Acetylcholinesterase (12221 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Candida albicans (78123 Activities)
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[Candida] intermedia (43 Activities)
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Pichia kudriavzevii (7448 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: 183.23 | Molecular Weight (Monoisotopic): 183.0917 | AlogP: 2.15 | #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: 11.49 | CX Basic pKa: | CX LogP: -2.07 | CX LogD: -2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: 0.85 |
References
| 1. Becher PG, Beuchat J, Gademann K, Jüttner F.. (2005) Nostocarboline: isolation and synthesis of a new cholinesterase inhibitor from Nostoc 78-12A., 68 (12): [PMID:16378379] [10.1021/np050312l] |
| 2. Van Baelen G, Hostyn S, Dhooghe L, Tapolcsányi P, Mátyus P, Lemière G, Dommisse R, Kaiser M, Brun R, Cos P, Maes L, Hajós G, Riedl Z, Nagy I, Maes BU, Pieters L.. (2009) Structure-activity relationship of antiparasitic and cytotoxic indoloquinoline alkaloids, and their tricyclic and bicyclic analogues., 17 (20): [PMID:19781948] [10.1016/j.bmc.2009.08.057] |
| 3. Rook Y, Schmidtke KU, Gaube F, Schepmann D, Wünsch B, Heilmann J, Lehmann J, Winckler T.. (2010) Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents., 53 (9): [PMID:20361801] [10.1021/jm1000024] |
| 4. Suzuki K, Nomura I, Ninomiya M, Tanaka K, Koketsu M.. (2018) Synthesis and antimicrobial activity of β-carboline derivatives with N2-alkyl modifications., 28 (17): [PMID:30001916] [10.1016/j.bmcl.2018.06.050] |
Source
Source(1):